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-e8c2bf1e/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: A, 123 is fixed, fixing also its C4' atom bacause base: C, 124 is fixed, fixing also its C4' atom bacause base: G, 125 is fixed, fixing also its C4' atom bacause base: U, 127 is fixed, fixing also its C4' atom bacause base: G, 128 is fixed, fixing also its C4' atom bacause base: G, 129 is fixed, fixing also its C4' atom bacause base: C, 130 is fixed, fixing also its C4' atom bacause base: A, 131 is fixed, fixing also its C4' atom bacause base: U, 132 is fixed, fixing also its C4' atom bacause base: C, 133 is fixed, fixing also its C4' atom bacause base: C, 134 is fixed, fixing also its C4' atom bacause base: G, 135 is fixed, fixing also its C4' atom bacause base: U, 136 is fixed, fixing also its C4' atom bacause base: U, 137 is fixed, fixing also its C4' atom bacause base: G, 138 is fixed, fixing also its C4' atom bacause base: G, 139 is fixed, fixing also its C4' atom bacause base: C, 163 is fixed, fixing also its C4' atom bacause base: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim_l-e8c2bf1e/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: A, 123 is fixed, fixing also its C4' atom bacause base: C, 124 is fixed, fixing also its C4' atom bacause base: G, 125 is fixed, fixing also its C4' atom bacause base: U, 127 is fixed, fixing also its C4' atom bacause base: G, 128 is fixed, fixing also its C4' atom bacause base: G, 129 is fixed, fixing also its C4' atom bacause base: C, 130 is fixed, fixing also its C4' atom bacause base: A, 131 is fixed, fixing also its C4' atom bacause base: U, 132 is fixed, fixing also its C4' atom bacause base: C, 133 is fixed, fixing also its C4' atom bacause base: C, 134 is fixed, fixing also its C4' atom bacause base: G, 135 is fixed, fixing also its C4' atom bacause base: U, 136 is fixed, fixing also its C4' atom bacause base: U, 137 is fixed, fixing also its C4' atom bacause base: G, 138 is fixed, fixing also its C4' atom bacause base: G, 139 is fixed, fixing also its C4' atom bacause base: C, 163 is fixed, fixing also its C4' atom bacause base: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim_l-e8c2bf1e/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: A, 123 is fixed, fixing also its C4' atom bacause base: C, 124 is fixed, fixing also its C4' atom bacause base: G, 125 is fixed, fixing also its C4' atom bacause base: U, 127 is fixed, fixing also its C4' atom bacause base: G, 128 is fixed, fixing also its C4' atom bacause base: G, 129 is fixed, fixing also its C4' atom bacause base: C, 130 is fixed, fixing also its C4' atom bacause base: A, 131 is fixed, fixing also its C4' atom bacause base: U, 132 is fixed, fixing also its C4' atom bacause base: C, 133 is fixed, fixing also its C4' atom bacause base: C, 134 is fixed, fixing also its C4' atom bacause base: G, 135 is fixed, fixing also its C4' atom bacause base: U, 136 is fixed, fixing also its C4' atom bacause base: U, 137 is fixed, fixing also its C4' atom bacause base: G, 138 is fixed, fixing also its C4' atom bacause base: G, 139 is fixed, fixing also its C4' atom bacause base: C, 163 is fixed, fixing also its C4' atom bacause base: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim_l-e8c2bf1e/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: A, 123 is fixed, fixing also its C4' atom bacause base: C, 124 is fixed, fixing also its C4' atom bacause base: G, 125 is fixed, fixing also its C4' atom bacause base: U, 127 is fixed, fixing also its C4' atom bacause base: G, 128 is fixed, fixing also its C4' atom bacause base: G, 129 is fixed, fixing also its C4' atom bacause base: C, 130 is fixed, fixing also its C4' atom bacause base: A, 131 is fixed, fixing also its C4' atom bacause base: U, 132 is fixed, fixing also its C4' atom bacause base: C, 133 is fixed, fixing also its C4' atom bacause base: C, 134 is fixed, fixing also its C4' atom bacause base: G, 135 is fixed, fixing also its C4' atom bacause base: U, 136 is fixed, fixing also its C4' atom bacause base: U, 137 is fixed, fixing also its C4' atom bacause base: G, 138 is fixed, fixing also its C4' atom bacause base: G, 139 is fixed, fixing also its C4' atom bacause base: C, 163 is fixed, fixing also its C4' atom bacause base: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim_l-e8c2bf1e/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: A, 123 is fixed, fixing also its C4' atom bacause base: C, 124 is fixed, fixing also its C4' atom bacause base: G, 125 is fixed, fixing also its C4' atom bacause base: U, 127 is fixed, fixing also its C4' atom bacause base: G, 128 is fixed, fixing also its C4' atom bacause base: G, 129 is fixed, fixing also its C4' atom bacause base: C, 130 is fixed, fixing also its C4' atom bacause base: A, 131 is fixed, fixing also its C4' atom bacause base: U, 132 is fixed, fixing also its C4' atom bacause base: C, 133 is fixed, fixing also its C4' atom bacause base: C, 134 is fixed, fixing also its C4' atom bacause base: G, 135 is fixed, fixing also its C4' atom bacause base: U, 136 is fixed, fixing also its C4' atom bacause base: U, 137 is fixed, fixing also its C4' atom bacause base: G, 138 is fixed, fixing also its C4' atom bacause base: G, 139 is fixed, fixing also its C4' atom bacause base: C, 163 is fixed, fixing also its C4' atom bacause base: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim_l-e8c2bf1e/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: A, 123 is fixed, fixing also its C4' atom bacause base: C, 124 is fixed, fixing also its C4' atom bacause base: G, 125 is fixed, fixing also its C4' atom bacause base: U, 127 is fixed, fixing also its C4' atom bacause base: G, 128 is fixed, fixing also its C4' atom bacause base: G, 129 is fixed, fixing also its C4' atom bacause base: C, 130 is fixed, fixing also its C4' atom bacause base: A, 131 is fixed, fixing also its C4' atom bacause base: U, 132 is fixed, fixing also its C4' atom bacause base: C, 133 is fixed, fixing also its C4' atom bacause base: C, 134 is fixed, fixing also its C4' atom bacause base: G, 135 is fixed, fixing also its C4' atom bacause base: U, 136 is fixed, fixing also its C4' atom bacause base: U, 137 is fixed, fixing also its C4' atom bacause base: G, 138 is fixed, fixing also its C4' atom bacause base: G, 139 is fixed, fixing also its C4' atom bacause base: C, 163 is fixed, fixing also its C4' atom bacause base: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim_l-e8c2bf1e/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: A, 123 is fixed, fixing also its C4' atom bacause base: C, 124 is fixed, fixing also its C4' atom bacause base: G, 125 is fixed, fixing also its C4' atom bacause base: U, 127 is fixed, fixing also its C4' atom bacause base: G, 128 is fixed, fixing also its C4' atom bacause base: G, 129 is fixed, fixing also its C4' atom bacause base: C, 130 is fixed, fixing also its C4' atom bacause base: A, 131 is fixed, fixing also its C4' atom bacause base: U, 132 is fixed, fixing also its C4' atom bacause base: C, 133 is fixed, fixing also its C4' atom bacause base: C, 134 is fixed, fixing also its C4' atom bacause base: G, 135 is fixed, fixing also its C4' atom bacause base: U, 136 is fixed, fixing also its C4' atom bacause base: U, 137 is fixed, fixing also its C4' atom bacause base: G, 138 is fixed, fixing also its C4' atom bacause base: G, 139 is fixed, fixing also its C4' atom bacause base: C, 163 is fixed, fixing also its C4' atom bacause base: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim_l-e8c2bf1e/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: A, 123 is fixed, fixing also its C4' atom bacause base: C, 124 is fixed, fixing also its C4' atom bacause base: G, 125 is fixed, fixing also its C4' atom bacause base: U, 127 is fixed, fixing also its C4' atom bacause base: G, 128 is fixed, fixing also its C4' atom bacause base: G, 129 is fixed, fixing also its C4' atom bacause base: C, 130 is fixed, fixing also its C4' atom bacause base: A, 131 is fixed, fixing also its C4' atom bacause base: U, 132 is fixed, fixing also its C4' atom bacause base: C, 133 is fixed, fixing also its C4' atom bacause base: C, 134 is fixed, fixing also its C4' atom bacause base: G, 135 is fixed, fixing also its C4' atom bacause base: U, 136 is fixed, fixing also its C4' atom bacause base: U, 137 is fixed, fixing also its C4' atom bacause base: G, 138 is fixed, fixing also its C4' atom bacause base: G, 139 is fixed, fixing also its C4' atom bacause base: C, 163 is fixed, fixing also its C4' atom bacause base: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim_l-e8c2bf1e/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: A, 123 is fixed, fixing also its C4' atom bacause base: C, 124 is fixed, fixing also its C4' atom bacause base: G, 125 is fixed, fixing also its C4' atom bacause base: U, 127 is fixed, fixing also its C4' atom bacause base: G, 128 is fixed, fixing also its C4' atom bacause base: G, 129 is fixed, fixing also its C4' atom bacause base: C, 130 is fixed, fixing also its C4' atom bacause base: A, 131 is fixed, fixing also its C4' atom bacause base: U, 132 is fixed, fixing also its C4' atom bacause base: C, 133 is fixed, fixing also its C4' atom bacause base: C, 134 is fixed, fixing also its C4' atom bacause base: G, 135 is fixed, fixing also its C4' atom bacause base: U, 136 is fixed, fixing also its C4' atom bacause base: U, 137 is fixed, fixing also its C4' atom bacause base: G, 138 is fixed, fixing also its C4' atom bacause base: G, 139 is fixed, fixing also its C4' atom bacause base: C, 163 is fixed, fixing also its C4' atom bacause base: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_modeRNA_sim_l-e8c2bf1e/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: A, 123 is fixed, fixing also its C4' atom bacause base: C, 124 is fixed, fixing also its C4' atom bacause base: G, 125 is fixed, fixing also its C4' atom bacause base: U, 127 is fixed, fixing also its C4' atom bacause base: G, 128 is fixed, fixing also its C4' atom bacause base: G, 129 is fixed, fixing also its C4' atom bacause base: C, 130 is fixed, fixing also its C4' atom bacause base: A, 131 is fixed, fixing also its C4' atom bacause base: U, 132 is fixed, fixing also its C4' atom bacause base: C, 133 is fixed, fixing also its C4' atom bacause base: C, 134 is fixed, fixing also its C4' atom bacause base: G, 135 is fixed, fixing also its C4' atom bacause base: U, 136 is fixed, fixing also its C4' atom bacause base: U, 137 is fixed, fixing also its C4' atom bacause base: G, 138 is fixed, fixing also its C4' atom bacause base: G, 139 is fixed, fixing also its C4' atom bacause base: C, 163 is fixed, fixing also its C4' atom bacause base: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -581.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777296 (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: -124.200 (S_DIST_RNA) chem. 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: -581.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777296 (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: -124.200 (S_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: -581.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777296 (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: -124.200 (S_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: -581.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777296 (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: -124.200 (S_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: -581.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777296 (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: -124.200 (S_DIST_RNA) chem. 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: -581.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777296 (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: -124.200 (S_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: -581.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777296 (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: -124.200 (S_DIST_RNA) chem. 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: -581.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777296 (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: -124.200 (S_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: -581.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777296 (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: -124.200 (S_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: -581.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777296 (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: -124.200 (S_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: -700.752708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.752708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.752708 (E_RNA) where: Base-Base interactions energy: -410.852 where: short stacking energy: -162.095 Base-Backbone interact. energy: 1.381 local terms energy: -165.281752 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -698.235146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.235146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.235146 (E_RNA) where: Base-Base interactions energy: -401.344 where: short stacking energy: -156.343 Base-Backbone interact. energy: 1.366 local terms energy: -172.257200 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: -126.000 (S_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: -695.343334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.343334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.343334 (E_RNA) where: Base-Base interactions energy: -401.004 where: short stacking energy: -156.836 Base-Backbone interact. energy: 1.382 local terms energy: -169.722031 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: -126.000 (S_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: -696.598530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.598530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.598530 (E_RNA) where: Base-Base interactions energy: -403.725 where: short stacking energy: -157.271 Base-Backbone interact. energy: 1.452 local terms energy: -168.325426 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: -126.000 (S_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: -696.215277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.215277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.215277 (E_RNA) where: Base-Base interactions energy: -404.866 where: short stacking energy: -149.487 Base-Backbone interact. energy: 0.762 local terms energy: -166.111624 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -700.227026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.227026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.027026 (E_RNA) where: Base-Base interactions energy: -413.502 where: short stacking energy: -152.151 Base-Backbone interact. energy: 1.328 local terms energy: -163.852672 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -690.225862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.225862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.225862 (E_RNA) where: Base-Base interactions energy: -402.693 where: short stacking energy: -148.307 Base-Backbone interact. energy: 1.355 local terms energy: -162.887822 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -690.112223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.112223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.112223 (E_RNA) where: Base-Base interactions energy: -396.888 where: short stacking energy: -158.707 Base-Backbone interact. energy: 1.452 local terms energy: -168.675682 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: -126.000 (S_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: -688.247871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.247871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.247871 (E_RNA) where: Base-Base interactions energy: -404.875 where: short stacking energy: -156.692 Base-Backbone interact. energy: 2.363 local terms energy: -159.735654 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -11.311 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: -126.000 (S_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: -683.892562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.892562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.892562 (E_RNA) where: Base-Base interactions energy: -399.318 where: short stacking energy: -153.204 Base-Backbone interact. energy: 1.354 local terms energy: -159.928921 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: -126.000 (S_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: -699.561089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.561089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.561089 (E_RNA) where: Base-Base interactions energy: -407.291 where: short stacking energy: -157.520 Base-Backbone interact. energy: 0.279 local terms energy: -166.548980 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -695.435479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.435479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.435479 (E_RNA) where: Base-Base interactions energy: -403.204 where: short stacking energy: -154.433 Base-Backbone interact. energy: 0.824 local terms energy: -167.056068 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -700.197580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.197580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.197580 (E_RNA) where: Base-Base interactions energy: -408.955 where: short stacking energy: -160.678 Base-Backbone interact. energy: 1.298 local terms energy: -166.540529 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: -126.000 (S_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: -691.325262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.325262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.325262 (E_RNA) where: Base-Base interactions energy: -402.747 where: short stacking energy: -153.919 Base-Backbone interact. energy: 1.285 local terms energy: -163.863307 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: -126.000 (S_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: -694.560969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.560969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.560969 (E_RNA) where: Base-Base interactions energy: -401.130 where: short stacking energy: -160.232 Base-Backbone interact. energy: 1.422 local terms energy: -168.853045 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -693.345749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.345749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.345749 (E_RNA) where: Base-Base interactions energy: -404.267 where: short stacking energy: -149.545 Base-Backbone interact. energy: 1.250 local terms energy: -164.328294 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -693.787508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.787508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.787508 (E_RNA) where: Base-Base interactions energy: -396.276 where: short stacking energy: -158.679 Base-Backbone interact. energy: 1.420 local terms energy: -172.930985 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: -126.000 (S_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: -682.042467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.042467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.042467 (E_RNA) where: Base-Base interactions energy: -397.450 where: short stacking energy: -151.039 Base-Backbone interact. energy: 1.432 local terms energy: -160.024088 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -681.108438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.108438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.108438 (E_RNA) where: Base-Base interactions energy: -392.374 where: short stacking energy: -149.268 Base-Backbone interact. energy: 0.800 local terms energy: -163.534309 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -11.286 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: -126.000 (S_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: -679.320989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.320989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.320989 (E_RNA) where: Base-Base interactions energy: -393.821 where: short stacking energy: -141.403 Base-Backbone interact. energy: 2.657 local terms energy: -162.157465 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -701.945908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.945908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.945908 (E_RNA) where: Base-Base interactions energy: -415.707 where: short stacking energy: -156.259 Base-Backbone interact. energy: 2.452 local terms energy: -162.690839 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: -126.000 (S_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: 4 Temperature: 0.950000 Total energy: -696.387864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.387864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.387864 (E_RNA) where: Base-Base interactions energy: -407.429 where: short stacking energy: -151.503 Base-Backbone interact. energy: 0.641 local terms energy: -163.599401 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -10.933 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -689.855327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.855327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.855327 (E_RNA) where: Base-Base interactions energy: -395.561 where: short stacking energy: -156.688 Base-Backbone interact. energy: 1.460 local terms energy: -169.754993 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -692.015181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.015181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.015181 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -151.185 Base-Backbone interact. energy: 1.479 local terms energy: -162.599510 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -695.386909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.386909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.386909 (E_RNA) where: Base-Base interactions energy: -403.212 where: short stacking energy: -157.380 Base-Backbone interact. energy: 1.258 local terms energy: -167.432776 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -695.004293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.004293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.004293 (E_RNA) where: Base-Base interactions energy: -404.996 where: short stacking energy: -156.269 Base-Backbone interact. energy: 1.454 local terms energy: -165.461754 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: -126.000 (S_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: 4 Temperature: 1.200000 Total energy: -685.961825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.961825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.961825 (E_RNA) where: Base-Base interactions energy: -393.469 where: short stacking energy: -154.400 Base-Backbone interact. energy: 1.463 local terms energy: -167.956375 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: -126.000 (S_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: 4 Temperature: 1.250000 Total energy: -675.607596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.607596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.607596 (E_RNA) where: Base-Base interactions energy: -389.452 where: short stacking energy: -145.765 Base-Backbone interact. energy: 1.204 local terms energy: -161.359891 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -10.722 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -686.655091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.655091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.655091 (E_RNA) where: Base-Base interactions energy: -400.680 where: short stacking energy: -156.474 Base-Backbone interact. energy: -0.034 local terms energy: -159.941093 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -11.730 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: -126.000 (S_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: -681.079200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.079200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.079200 (E_RNA) where: Base-Base interactions energy: -394.962 where: short stacking energy: -147.891 Base-Backbone interact. energy: 1.339 local terms energy: -161.456303 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -698.144961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.144961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.144961 (E_RNA) where: Base-Base interactions energy: -409.027 where: short stacking energy: -159.076 Base-Backbone interact. energy: 1.463 local terms energy: -164.580729 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -692.179102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.179102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.179102 (E_RNA) where: Base-Base interactions energy: -399.057 where: short stacking energy: -155.615 Base-Backbone interact. energy: 1.273 local terms energy: -168.395289 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: -126.000 (S_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: 5 Temperature: 1.000000 Total energy: -695.621755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.621755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.621755 (E_RNA) where: Base-Base interactions energy: -400.950 where: short stacking energy: -156.504 Base-Backbone interact. energy: 1.435 local terms energy: -170.107301 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -694.631845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.631845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.631845 (E_RNA) where: Base-Base interactions energy: -406.494 where: short stacking energy: -157.680 Base-Backbone interact. energy: 1.422 local terms energy: -163.559531 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -689.858129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.858129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.858129 (E_RNA) where: Base-Base interactions energy: -405.742 where: short stacking energy: -157.307 Base-Backbone interact. energy: 2.353 local terms energy: -160.468819 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: -126.000 (S_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: 5 Temperature: 1.150000 Total energy: -692.241462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.241462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.241462 (E_RNA) where: Base-Base interactions energy: -410.539 where: short stacking energy: -150.475 Base-Backbone interact. energy: 2.622 local terms energy: -158.324673 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -680.640527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.640527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.640527 (E_RNA) where: Base-Base interactions energy: -392.833 where: short stacking energy: -153.930 Base-Backbone interact. energy: 1.455 local terms energy: -163.262454 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -685.983503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.983503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.983503 (E_RNA) where: Base-Base interactions energy: -395.048 where: short stacking energy: -152.500 Base-Backbone interact. energy: 0.746 local terms energy: -165.681948 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: -126.000 (S_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: 5 Temperature: 1.300000 Total energy: -683.500424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.500424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.500424 (E_RNA) where: Base-Base interactions energy: -403.998 where: short stacking energy: -156.509 Base-Backbone interact. energy: 1.371 local terms energy: -154.873766 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -6.641 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: -126.000 (S_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: -680.339564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.339564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.339564 (E_RNA) where: Base-Base interactions energy: -391.663 where: short stacking energy: -151.705 Base-Backbone interact. energy: 1.393 local terms energy: -164.069585 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -696.334724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.334724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.334724 (E_RNA) where: Base-Base interactions energy: -402.467 where: short stacking energy: -150.193 Base-Backbone interact. energy: 1.454 local terms energy: -169.321695 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -697.062040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.062040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.062040 (E_RNA) where: Base-Base interactions energy: -400.600 where: short stacking energy: -157.570 Base-Backbone interact. energy: 0.477 local terms energy: -170.939031 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: -126.000 (S_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: 6 Temperature: 1.000000 Total energy: -696.689279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.689279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.689279 (E_RNA) where: Base-Base interactions energy: -403.957 where: short stacking energy: -159.486 Base-Backbone interact. energy: 1.467 local terms energy: -168.199459 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -696.012196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.012196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.012196 (E_RNA) where: Base-Base interactions energy: -403.617 where: short stacking energy: -156.838 Base-Backbone interact. energy: 0.778 local terms energy: -167.172767 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: -126.000 (S_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: 6 Temperature: 1.100000 Total energy: -694.198613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.198613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.198613 (E_RNA) where: Base-Base interactions energy: -405.577 where: short stacking energy: -148.611 Base-Backbone interact. energy: 1.086 local terms energy: -163.707136 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -11.828 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -689.911095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.911095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.911095 (E_RNA) where: Base-Base interactions energy: -399.653 where: short stacking energy: -149.044 Base-Backbone interact. energy: 1.635 local terms energy: -165.892451 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -690.054405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.054405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.054405 (E_RNA) where: Base-Base interactions energy: -397.682 where: short stacking energy: -154.089 Base-Backbone interact. energy: 0.748 local terms energy: -167.120310 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -680.638374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.638374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.638374 (E_RNA) where: Base-Base interactions energy: -394.206 where: short stacking energy: -150.155 Base-Backbone interact. energy: 1.484 local terms energy: -161.916837 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: -126.000 (S_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: -668.343037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.343037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.343037 (E_RNA) where: Base-Base interactions energy: -384.682 where: short stacking energy: -145.797 Base-Backbone interact. energy: 1.189 local terms energy: -158.849642 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -681.052076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.052076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.852076 (E_RNA) where: Base-Base interactions energy: -391.972 where: short stacking energy: -151.621 Base-Backbone interact. energy: 1.434 local terms energy: -166.313876 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -12.770 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -708.379536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.379536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.379536 (E_RNA) where: Base-Base interactions energy: -414.147 where: short stacking energy: -153.930 Base-Backbone interact. energy: 1.811 local terms energy: -170.043920 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: -126.000 (S_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: 7 Temperature: 0.950000 Total energy: -702.647958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.647958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.647958 (E_RNA) where: Base-Base interactions energy: -406.421 where: short stacking energy: -155.263 Base-Backbone interact. energy: 1.267 local terms energy: -171.494172 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -700.144442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.144442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.944442 (E_RNA) where: Base-Base interactions energy: -405.475 where: short stacking energy: -158.047 Base-Backbone interact. energy: 1.457 local terms energy: -171.926515 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -696.551283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.551283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.551283 (E_RNA) where: Base-Base interactions energy: -399.817 where: short stacking energy: -159.185 Base-Backbone interact. energy: 1.449 local terms energy: -172.183871 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -679.513738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.513738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.513738 (E_RNA) where: Base-Base interactions energy: -387.832 where: short stacking energy: -150.113 Base-Backbone interact. energy: 1.441 local terms energy: -167.122915 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -675.589262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.589262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.589262 (E_RNA) where: Base-Base interactions energy: -389.449 where: short stacking energy: -150.730 Base-Backbone interact. energy: 1.460 local terms energy: -161.600308 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -691.300920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.300920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.300920 (E_RNA) where: Base-Base interactions energy: -402.755 where: short stacking energy: -153.893 Base-Backbone interact. energy: 0.823 local terms energy: -163.368526 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -12.005 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -668.023404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.023404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.023404 (E_RNA) where: Base-Base interactions energy: -385.112 where: short stacking energy: -140.598 Base-Backbone interact. energy: 1.436 local terms energy: -158.347171 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -10.691 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -677.016109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.016109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.016109 (E_RNA) where: Base-Base interactions energy: -392.317 where: short stacking energy: -153.527 Base-Backbone interact. energy: 2.149 local terms energy: -160.848358 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -42.101 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -688.169133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.169133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.169133 (E_RNA) where: Base-Base interactions energy: -403.229 where: short stacking energy: -147.006 Base-Backbone interact. energy: 1.416 local terms energy: -160.356007 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -9.529 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: -126.000 (S_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: 8 Temperature: 0.900000 Total energy: -703.160611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.160611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.160611 (E_RNA) where: Base-Base interactions energy: -404.224 where: short stacking energy: -159.848 Base-Backbone interact. energy: 0.361 local terms energy: -173.297288 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -708.781199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.781199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.781199 (E_RNA) where: Base-Base interactions energy: -417.284 where: short stacking energy: -156.228 Base-Backbone interact. energy: 1.082 local terms energy: -166.579254 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: -126.000 (S_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: 8 Temperature: 1.000000 Total energy: -692.553709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.553709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.553709 (E_RNA) where: Base-Base interactions energy: -405.454 where: short stacking energy: -159.206 Base-Backbone interact. energy: 1.422 local terms energy: -162.521347 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -694.297930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.297930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.297930 (E_RNA) where: Base-Base interactions energy: -399.498 where: short stacking energy: -154.894 Base-Backbone interact. energy: 1.544 local terms energy: -170.343404 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: -126.000 (S_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: -690.906612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.906612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.906612 (E_RNA) where: Base-Base interactions energy: -399.958 where: short stacking energy: -153.501 Base-Backbone interact. energy: 1.629 local terms energy: -166.577981 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -683.048481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.048481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.048481 (E_RNA) where: Base-Base interactions energy: -393.535 where: short stacking energy: -153.901 Base-Backbone interact. energy: 0.969 local terms energy: -164.482135 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -681.067870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.067870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.067870 (E_RNA) where: Base-Base interactions energy: -393.547 where: short stacking energy: -150.287 Base-Backbone interact. energy: 0.833 local terms energy: -162.353936 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -677.064636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.064636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.064636 (E_RNA) where: Base-Base interactions energy: -385.614 where: short stacking energy: -145.013 Base-Backbone interact. energy: 1.294 local terms energy: -166.744895 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -675.970248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.970248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.970248 (E_RNA) where: Base-Base interactions energy: -394.473 where: short stacking energy: -154.221 Base-Backbone interact. energy: 1.416 local terms energy: -156.913455 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -8.935 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: -126.000 (S_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: -671.410039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.410039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.410039 (E_RNA) where: Base-Base interactions energy: -381.526 where: short stacking energy: -148.183 Base-Backbone interact. energy: 2.303 local terms energy: -166.186573 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: -126.000 (S_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: 9 Temperature: 0.900000 Total energy: -708.780879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.780879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.780879 (E_RNA) where: Base-Base interactions energy: -413.016 where: short stacking energy: -161.178 Base-Backbone interact. energy: 1.433 local terms energy: -171.198072 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -698.962565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.962565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.962565 (E_RNA) where: Base-Base interactions energy: -404.544 where: short stacking energy: -150.662 Base-Backbone interact. energy: 1.455 local terms energy: -169.873841 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: -126.000 (S_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: 9 Temperature: 1.000000 Total energy: -700.666433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.666433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.666433 (E_RNA) where: Base-Base interactions energy: -403.869 where: short stacking energy: -156.427 Base-Backbone interact. energy: 0.837 local terms energy: -171.634523 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: -126.000 (S_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: -689.508540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.508540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.508540 (E_RNA) where: Base-Base interactions energy: -399.339 where: short stacking energy: -152.458 Base-Backbone interact. energy: 1.383 local terms energy: -165.552884 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -696.532274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.532274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.532274 (E_RNA) where: Base-Base interactions energy: -405.505 where: short stacking energy: -157.299 Base-Backbone interact. energy: 1.938 local terms energy: -166.964459 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -690.084848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.084848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.084848 (E_RNA) where: Base-Base interactions energy: -396.935 where: short stacking energy: -151.165 Base-Backbone interact. energy: 1.491 local terms energy: -168.640369 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: -126.000 (S_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: 9 Temperature: 1.200000 Total energy: -680.441214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.441214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.441214 (E_RNA) where: Base-Base interactions energy: -393.118 where: short stacking energy: -154.011 Base-Backbone interact. energy: 1.437 local terms energy: -162.759694 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -11.080 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -673.936808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.936808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.736808 (E_RNA) where: Base-Base interactions energy: -387.901 where: short stacking energy: -153.106 Base-Backbone interact. energy: 1.642 local terms energy: -163.477601 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -680.502933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.502933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.502933 (E_RNA) where: Base-Base interactions energy: -394.696 where: short stacking energy: -148.885 Base-Backbone interact. energy: 1.393 local terms energy: -161.199385 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: -126.000 (S_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: -673.511814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.511814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.511814 (E_RNA) where: Base-Base interactions energy: -382.904 where: short stacking energy: -145.833 Base-Backbone interact. energy: 0.971 local terms energy: -165.578777 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: -126.000 (S_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: -702.774490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.774490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.774490 (E_RNA) where: Base-Base interactions energy: -406.142 where: short stacking energy: -157.668 Base-Backbone interact. energy: 1.228 local terms energy: -171.861043 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -692.904500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.904500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.904500 (E_RNA) where: Base-Base interactions energy: -405.790 where: short stacking energy: -153.211 Base-Backbone interact. energy: 1.451 local terms energy: -162.565926 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -691.140617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.140617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.140617 (E_RNA) where: Base-Base interactions energy: -406.165 where: short stacking energy: -152.869 Base-Backbone interact. energy: 1.132 local terms energy: -160.107791 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -691.774548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.774548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.774548 (E_RNA) where: Base-Base interactions energy: -400.945 where: short stacking energy: -147.540 Base-Backbone interact. energy: 0.801 local terms energy: -165.630578 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -691.463007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.463007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.463007 (E_RNA) where: Base-Base interactions energy: -397.322 where: short stacking energy: -154.773 Base-Backbone interact. energy: 0.789 local terms energy: -168.929882 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -685.162805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.162805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.162805 (E_RNA) where: Base-Base interactions energy: -393.464 where: short stacking energy: -159.308 Base-Backbone interact. energy: 1.133 local terms energy: -166.831909 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -685.965087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.965087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.965087 (E_RNA) where: Base-Base interactions energy: -401.943 where: short stacking energy: -148.208 Base-Backbone interact. energy: 1.423 local terms energy: -159.445257 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: -126.000 (S_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: 10 Temperature: 1.250000 Total energy: -679.796463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.796463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.796463 (E_RNA) where: Base-Base interactions energy: -390.662 where: short stacking energy: -150.271 Base-Backbone interact. energy: 1.450 local terms energy: -164.584243 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -674.686254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.686254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.686254 (E_RNA) where: Base-Base interactions energy: -390.987 where: short stacking energy: -149.417 Base-Backbone interact. energy: 1.632 local terms energy: -159.330731 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -674.650978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.650978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.650978 (E_RNA) where: Base-Base interactions energy: -393.246 where: short stacking energy: -153.774 Base-Backbone interact. energy: 1.479 local terms energy: -156.884647 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: -126.000 (S_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: -700.343950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.343950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.343950 (E_RNA) where: Base-Base interactions energy: -405.678 where: short stacking energy: -158.325 Base-Backbone interact. energy: 1.450 local terms energy: -170.116473 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -695.400297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.400297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.400297 (E_RNA) where: Base-Base interactions energy: -406.921 where: short stacking energy: -146.632 Base-Backbone interact. energy: 1.353 local terms energy: -163.831927 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -690.896825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.896825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.896825 (E_RNA) where: Base-Base interactions energy: -397.502 where: short stacking energy: -153.660 Base-Backbone interact. energy: 1.388 local terms energy: -168.783270 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: -126.000 (S_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: 11 Temperature: 1.050000 Total energy: -691.978457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.978457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.978457 (E_RNA) where: Base-Base interactions energy: -407.945 where: short stacking energy: -150.878 Base-Backbone interact. energy: 1.936 local terms energy: -159.969281 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -684.349950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.349950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.349950 (E_RNA) where: Base-Base interactions energy: -390.782 where: short stacking energy: -150.334 Base-Backbone interact. energy: 1.695 local terms energy: -169.262792 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -691.601177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.601177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.601177 (E_RNA) where: Base-Base interactions energy: -399.247 where: short stacking energy: -155.285 Base-Backbone interact. energy: 1.406 local terms energy: -167.760796 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -685.228855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.228855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.228855 (E_RNA) where: Base-Base interactions energy: -392.431 where: short stacking energy: -145.557 Base-Backbone interact. energy: 2.240 local terms energy: -169.038611 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: -126.000 (S_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: 11 Temperature: 1.250000 Total energy: -687.362726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.362726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.362726 (E_RNA) where: Base-Base interactions energy: -396.257 where: short stacking energy: -152.975 Base-Backbone interact. energy: 1.428 local terms energy: -166.533237 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -669.309327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.309327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.309327 (E_RNA) where: Base-Base interactions energy: -383.289 where: short stacking energy: -145.468 Base-Backbone interact. energy: 1.425 local terms energy: -161.445020 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -669.920696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.920696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.920696 (E_RNA) where: Base-Base interactions energy: -383.949 where: short stacking energy: -151.902 Base-Backbone interact. energy: 1.646 local terms energy: -161.617586 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -696.452708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.452708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.452708 (E_RNA) where: Base-Base interactions energy: -403.397 where: short stacking energy: -151.708 Base-Backbone interact. energy: -0.844 local terms energy: -166.212137 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: -126.000 (S_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: -701.870777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.870777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.670777 (E_RNA) where: Base-Base interactions energy: -410.460 where: short stacking energy: -157.222 Base-Backbone interact. energy: 0.905 local terms energy: -168.116406 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -691.882837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.882837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.882837 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -156.061 Base-Backbone interact. energy: 1.441 local terms energy: -169.597545 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: -126.000 (S_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: 12 Temperature: 1.050000 Total energy: -687.876863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.876863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.876863 (E_RNA) where: Base-Base interactions energy: -395.593 where: short stacking energy: -147.546 Base-Backbone interact. energy: 1.406 local terms energy: -167.689904 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -693.808419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.808419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.808419 (E_RNA) where: Base-Base interactions energy: -407.291 where: short stacking energy: -148.883 Base-Backbone interact. energy: 1.337 local terms energy: -161.854397 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -683.553196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.553196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.553196 (E_RNA) where: Base-Base interactions energy: -395.298 where: short stacking energy: -151.925 Base-Backbone interact. energy: 0.562 local terms energy: -162.817311 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: -126.000 (S_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: 12 Temperature: 1.200000 Total energy: -690.401526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.401526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.401526 (E_RNA) where: Base-Base interactions energy: -400.438 where: short stacking energy: -146.643 Base-Backbone interact. energy: 0.451 local terms energy: -164.415186 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -683.993010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.993010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.993010 (E_RNA) where: Base-Base interactions energy: -397.596 where: short stacking energy: -150.118 Base-Backbone interact. energy: 2.725 local terms energy: -163.121353 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -674.201426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.201426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.201426 (E_RNA) where: Base-Base interactions energy: -388.319 where: short stacking energy: -146.675 Base-Backbone interact. energy: 1.349 local terms energy: -161.231222 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -12.353 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: -126.000 (S_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: 12 Temperature: 1.350000 Total energy: -676.469734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.469734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.469734 (E_RNA) where: Base-Base interactions energy: -391.177 where: short stacking energy: -152.045 Base-Backbone interact. energy: 0.070 local terms energy: -159.362328 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -12.414 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -697.745811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.745811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.545811 (E_RNA) where: Base-Base interactions energy: -406.672 where: short stacking energy: -160.697 Base-Backbone interact. energy: 1.400 local terms energy: -168.273566 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -693.983220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.983220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.983220 (E_RNA) where: Base-Base interactions energy: -399.957 where: short stacking energy: -158.082 Base-Backbone interact. energy: 1.445 local terms energy: -169.471123 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: -126.000 (S_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: -699.149342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.149342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.149342 (E_RNA) where: Base-Base interactions energy: -410.766 where: short stacking energy: -152.185 Base-Backbone interact. energy: 1.422 local terms energy: -163.805903 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: -126.000 (S_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: 13 Temperature: 1.050000 Total energy: -694.184973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.184973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.184973 (E_RNA) where: Base-Base interactions energy: -405.501 where: short stacking energy: -150.598 Base-Backbone interact. energy: 1.389 local terms energy: -164.073032 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: -126.000 (S_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: 13 Temperature: 1.100000 Total energy: -681.781532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.781532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.781532 (E_RNA) where: Base-Base interactions energy: -393.565 where: short stacking energy: -149.989 Base-Backbone interact. energy: 1.455 local terms energy: -163.671015 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -706.598359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.598359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.598359 (E_RNA) where: Base-Base interactions energy: -419.725 where: short stacking energy: -156.154 Base-Backbone interact. energy: 2.340 local terms energy: -163.213251 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -12.994 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -697.155552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.155552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.155552 (E_RNA) where: Base-Base interactions energy: -402.425 where: short stacking energy: -157.149 Base-Backbone interact. energy: 1.414 local terms energy: -170.144615 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -682.690898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.690898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.690898 (E_RNA) where: Base-Base interactions energy: -394.904 where: short stacking energy: -150.224 Base-Backbone interact. energy: 2.120 local terms energy: -163.907192 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: -126.000 (S_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: 13 Temperature: 1.300000 Total energy: -683.716121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.716121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.716121 (E_RNA) where: Base-Base interactions energy: -395.292 where: short stacking energy: -152.458 Base-Backbone interact. energy: 1.446 local terms energy: -163.869702 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -11.861 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: -126.000 (S_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: 13 Temperature: 1.350000 Total energy: -682.495302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.495302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.495302 (E_RNA) where: Base-Base interactions energy: -391.844 where: short stacking energy: -147.824 Base-Backbone interact. energy: 1.349 local terms energy: -166.000193 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -699.316330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.316330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.316330 (E_RNA) where: Base-Base interactions energy: -408.608 where: short stacking energy: -161.408 Base-Backbone interact. energy: 1.430 local terms energy: -166.138628 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -697.418351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.418351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.418351 (E_RNA) where: Base-Base interactions energy: -403.498 where: short stacking energy: -156.476 Base-Backbone interact. energy: 1.583 local terms energy: -169.503683 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -697.156208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.156208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.156208 (E_RNA) where: Base-Base interactions energy: -409.509 where: short stacking energy: -153.279 Base-Backbone interact. energy: 1.434 local terms energy: -163.081377 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: -126.000 (S_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: -686.155725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.155725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.155725 (E_RNA) where: Base-Base interactions energy: -394.992 where: short stacking energy: -158.491 Base-Backbone interact. energy: 1.458 local terms energy: -166.621491 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -685.675476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.675476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.675476 (E_RNA) where: Base-Base interactions energy: -395.070 where: short stacking energy: -156.628 Base-Backbone interact. energy: 1.339 local terms energy: -165.943753 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -684.249838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.249838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.249838 (E_RNA) where: Base-Base interactions energy: -392.926 where: short stacking energy: -152.649 Base-Backbone interact. energy: 1.469 local terms energy: -166.792657 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -689.939943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.939943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.939943 (E_RNA) where: Base-Base interactions energy: -403.043 where: short stacking energy: -151.454 Base-Backbone interact. energy: 1.458 local terms energy: -162.355493 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: -126.000 (S_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: 14 Temperature: 1.250000 Total energy: -682.122889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.122889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.122889 (E_RNA) where: Base-Base interactions energy: -402.469 where: short stacking energy: -150.897 Base-Backbone interact. energy: 4.336 local terms energy: -157.990741 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -685.968048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.968048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.968048 (E_RNA) where: Base-Base interactions energy: -396.804 where: short stacking energy: -151.410 Base-Backbone interact. energy: 1.469 local terms energy: -164.632789 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: -126.000 (S_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: 14 Temperature: 1.350000 Total energy: -684.882744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.882744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.882744 (E_RNA) where: Base-Base interactions energy: -395.313 where: short stacking energy: -149.440 Base-Backbone interact. energy: 1.295 local terms energy: -164.865194 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -700.744054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.744054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.744054 (E_RNA) where: Base-Base interactions energy: -409.406 where: short stacking energy: -148.334 Base-Backbone interact. energy: 1.357 local terms energy: -166.695517 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -696.938454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.938454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.938454 (E_RNA) where: Base-Base interactions energy: -407.326 where: short stacking energy: -151.945 Base-Backbone interact. energy: 1.462 local terms energy: -165.075048 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -689.783840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.783840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.783840 (E_RNA) where: Base-Base interactions energy: -403.392 where: short stacking energy: -154.366 Base-Backbone interact. energy: 1.107 local terms energy: -161.498841 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -44.772 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -692.458005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.458005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.458005 (E_RNA) where: Base-Base interactions energy: -398.625 where: short stacking energy: -157.420 Base-Backbone interact. energy: 0.848 local terms energy: -168.680953 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: -126.000 (S_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: -687.305347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.305347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.305347 (E_RNA) where: Base-Base interactions energy: -399.010 where: short stacking energy: -153.496 Base-Backbone interact. energy: -0.057 local terms energy: -162.237476 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -682.265137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.265137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.265137 (E_RNA) where: Base-Base interactions energy: -399.104 where: short stacking energy: -158.932 Base-Backbone interact. energy: 0.774 local terms energy: -157.935179 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -689.342874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.342874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.142874 (E_RNA) where: Base-Base interactions energy: -396.972 where: short stacking energy: -153.547 Base-Backbone interact. energy: 1.110 local terms energy: -169.280307 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -687.672701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.672701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.672701 (E_RNA) where: Base-Base interactions energy: -399.655 where: short stacking energy: -155.910 Base-Backbone interact. energy: 1.452 local terms energy: -163.469232 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -692.089998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.089998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.089998 (E_RNA) where: Base-Base interactions energy: -406.489 where: short stacking energy: -156.858 Base-Backbone interact. energy: 0.432 local terms energy: -160.033416 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: -126.000 (S_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: 15 Temperature: 1.350000 Total energy: -677.743900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.743900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.743900 (E_RNA) where: Base-Base interactions energy: -396.382 where: short stacking energy: -149.003 Base-Backbone interact. energy: 0.839 local terms energy: -156.200977 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -11.638 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -706.095637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.095637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.095637 (E_RNA) where: Base-Base interactions energy: -412.086 where: short stacking energy: -159.077 Base-Backbone interact. energy: 1.537 local terms energy: -169.545996 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -705.573502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.573502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.573502 (E_RNA) where: Base-Base interactions energy: -410.626 where: short stacking energy: -148.544 Base-Backbone interact. energy: 1.272 local terms energy: -170.219386 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -701.808292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.808292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.808292 (E_RNA) where: Base-Base interactions energy: -415.056 where: short stacking energy: -153.881 Base-Backbone interact. energy: 1.722 local terms energy: -162.474294 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: -126.000 (S_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: 16 Temperature: 1.050000 Total energy: -690.902563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.902563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.902563 (E_RNA) where: Base-Base interactions energy: -400.208 where: short stacking energy: -157.334 Base-Backbone interact. energy: 1.462 local terms energy: -166.156157 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: -126.000 (S_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: 16 Temperature: 1.100000 Total energy: -695.552851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.552851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.552851 (E_RNA) where: Base-Base interactions energy: -401.735 where: short stacking energy: -157.983 Base-Backbone interact. energy: 1.449 local terms energy: -169.266504 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: -126.000 (S_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: -692.252093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.252093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.252093 (E_RNA) where: Base-Base interactions energy: -401.259 where: short stacking energy: -153.370 Base-Backbone interact. energy: 1.438 local terms energy: -166.431842 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -696.414864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.414864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.414864 (E_RNA) where: Base-Base interactions energy: -402.528 where: short stacking energy: -149.405 Base-Backbone interact. energy: 1.461 local terms energy: -169.347638 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -684.652712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.652712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.652712 (E_RNA) where: Base-Base interactions energy: -393.587 where: short stacking energy: -150.347 Base-Backbone interact. energy: 1.357 local terms energy: -166.422605 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -683.321034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.321034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.321034 (E_RNA) where: Base-Base interactions energy: -394.334 where: short stacking energy: -156.087 Base-Backbone interact. energy: 0.657 local terms energy: -163.643365 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: -126.000 (S_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: 16 Temperature: 1.350000 Total energy: -676.430335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.430335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.430335 (E_RNA) where: Base-Base interactions energy: -393.770 where: short stacking energy: -145.738 Base-Backbone interact. energy: 1.694 local terms energy: -158.354093 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -701.861781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.861781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.861781 (E_RNA) where: Base-Base interactions energy: -407.365 where: short stacking energy: -158.275 Base-Backbone interact. energy: 0.793 local terms energy: -169.290457 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: -126.000 (S_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: 17 Temperature: 0.950000 Total energy: -702.132754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.132754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.132754 (E_RNA) where: Base-Base interactions energy: -414.262 where: short stacking energy: -157.965 Base-Backbone interact. energy: 1.454 local terms energy: -163.324490 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: -126.000 (S_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: 17 Temperature: 1.000000 Total energy: -699.828089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.828089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.828089 (E_RNA) where: Base-Base interactions energy: -410.574 where: short stacking energy: -151.720 Base-Backbone interact. energy: 1.314 local terms energy: -164.568632 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: -126.000 (S_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: 17 Temperature: 1.050000 Total energy: -699.154976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.154976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.154976 (E_RNA) where: Base-Base interactions energy: -405.656 where: short stacking energy: -156.460 Base-Backbone interact. energy: 0.405 local terms energy: -167.903913 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -687.240289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.240289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.240289 (E_RNA) where: Base-Base interactions energy: -394.230 where: short stacking energy: -151.370 Base-Backbone interact. energy: 1.276 local terms energy: -168.286522 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -680.248665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.248665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.848665 (E_RNA) where: Base-Base interactions energy: -395.935 where: short stacking energy: -147.524 Base-Backbone interact. energy: 0.753 local terms energy: -162.667135 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -689.292864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.292864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.292864 (E_RNA) where: Base-Base interactions energy: -396.949 where: short stacking energy: -152.823 Base-Backbone interact. energy: 1.423 local terms energy: -167.766719 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -679.579183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.579183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.579183 (E_RNA) where: Base-Base interactions energy: -390.522 where: short stacking energy: -150.340 Base-Backbone interact. energy: 1.429 local terms energy: -164.485958 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -688.455492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.455492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.455492 (E_RNA) where: Base-Base interactions energy: -399.936 where: short stacking energy: -153.587 Base-Backbone interact. energy: 0.680 local terms energy: -163.199917 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: -126.000 (S_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: 17 Temperature: 1.350000 Total energy: -681.539633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.539633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.539633 (E_RNA) where: Base-Base interactions energy: -397.665 where: short stacking energy: -151.957 Base-Backbone interact. energy: 1.388 local terms energy: -159.262763 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -703.630774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.630774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.630774 (E_RNA) where: Base-Base interactions energy: -412.225 where: short stacking energy: -158.193 Base-Backbone interact. energy: 0.201 local terms energy: -165.606340 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -693.422239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.422239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.422239 (E_RNA) where: Base-Base interactions energy: -399.734 where: short stacking energy: -160.424 Base-Backbone interact. energy: 1.430 local terms energy: -169.118367 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: -126.000 (S_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: 18 Temperature: 1.000000 Total energy: -700.161105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.161105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.161105 (E_RNA) where: Base-Base interactions energy: -407.754 where: short stacking energy: -151.822 Base-Backbone interact. energy: 1.392 local terms energy: -167.799304 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: -126.000 (S_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: 18 Temperature: 1.050000 Total energy: -687.300578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.300578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.300578 (E_RNA) where: Base-Base interactions energy: -398.366 where: short stacking energy: -152.220 Base-Backbone interact. energy: 1.820 local terms energy: -164.754864 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -687.340990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.340990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.340990 (E_RNA) where: Base-Base interactions energy: -399.386 where: short stacking energy: -150.703 Base-Backbone interact. energy: 1.835 local terms energy: -163.790135 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: -126.000 (S_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: 18 Temperature: 1.150000 Total energy: -691.867875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.867875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.867875 (E_RNA) where: Base-Base interactions energy: -398.992 where: short stacking energy: -154.675 Base-Backbone interact. energy: 1.403 local terms energy: -168.278637 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -682.641830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.641830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.641830 (E_RNA) where: Base-Base interactions energy: -393.168 where: short stacking energy: -156.775 Base-Backbone interact. energy: 1.479 local terms energy: -164.952451 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -694.046922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.046922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.046922 (E_RNA) where: Base-Base interactions energy: -404.977 where: short stacking energy: -148.267 Base-Backbone interact. energy: 1.354 local terms energy: -164.423484 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -690.323221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.323221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.323221 (E_RNA) where: Base-Base interactions energy: -398.776 where: short stacking energy: -154.933 Base-Backbone interact. energy: 1.418 local terms energy: -166.965288 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -684.105100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.105100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.105100 (E_RNA) where: Base-Base interactions energy: -391.826 where: short stacking energy: -151.552 Base-Backbone interact. energy: 0.463 local terms energy: -166.742019 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -695.165929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.165929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.165929 (E_RNA) where: Base-Base interactions energy: -406.781 where: short stacking energy: -152.618 Base-Backbone interact. energy: 1.436 local terms energy: -163.821614 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -700.261270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.261270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.261270 (E_RNA) where: Base-Base interactions energy: -409.962 where: short stacking energy: -159.729 Base-Backbone interact. energy: 2.301 local terms energy: -166.600181 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -700.365419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.365419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.365419 (E_RNA) where: Base-Base interactions energy: -408.490 where: short stacking energy: -159.326 Base-Backbone interact. energy: 0.829 local terms energy: -166.704404 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -696.035279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.035279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.035279 (E_RNA) where: Base-Base interactions energy: -404.261 where: short stacking energy: -156.291 Base-Backbone interact. energy: 1.433 local terms energy: -167.207423 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -11.347 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: -126.000 (S_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: 19 Temperature: 1.100000 Total energy: -690.985948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.985948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.985948 (E_RNA) where: Base-Base interactions energy: -399.801 where: short stacking energy: -158.641 Base-Backbone interact. energy: 1.408 local terms energy: -166.593259 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: -126.000 (S_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: 19 Temperature: 1.150000 Total energy: -691.238405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.238405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.238405 (E_RNA) where: Base-Base interactions energy: -401.966 where: short stacking energy: -153.225 Base-Backbone interact. energy: 1.396 local terms energy: -164.669302 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: -126.000 (S_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: 19 Temperature: 1.200000 Total energy: -681.349556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.349556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.349556 (E_RNA) where: Base-Base interactions energy: -394.824 where: short stacking energy: -155.309 Base-Backbone interact. energy: 1.457 local terms energy: -161.982879 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -691.953043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.953043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.953043 (E_RNA) where: Base-Base interactions energy: -401.672 where: short stacking energy: -155.039 Base-Backbone interact. energy: 1.436 local terms energy: -165.716909 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -675.114603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.114603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.114603 (E_RNA) where: Base-Base interactions energy: -386.338 where: short stacking energy: -153.473 Base-Backbone interact. energy: 1.451 local terms energy: -164.227890 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -674.728563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.728563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.728563 (E_RNA) where: Base-Base interactions energy: -391.314 where: short stacking energy: -152.616 Base-Backbone interact. energy: 1.388 local terms energy: -158.802641 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -691.885875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.885875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.885875 (E_RNA) where: Base-Base interactions energy: -399.324 where: short stacking energy: -153.131 Base-Backbone interact. energy: 1.314 local terms energy: -167.875359 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: -126.000 (S_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: -696.499208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.499208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.499208 (E_RNA) where: Base-Base interactions energy: -403.775 where: short stacking energy: -156.461 Base-Backbone interact. energy: 1.402 local terms energy: -168.126092 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -696.871355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.871355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.871355 (E_RNA) where: Base-Base interactions energy: -401.023 where: short stacking energy: -160.419 Base-Backbone interact. energy: 1.424 local terms energy: -171.272646 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: -126.000 (S_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: 20 Temperature: 1.050000 Total energy: -695.660250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.660250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.660250 (E_RNA) where: Base-Base interactions energy: -405.101 where: short stacking energy: -157.825 Base-Backbone interact. energy: 1.086 local terms energy: -165.645876 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -697.144369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.144369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.144369 (E_RNA) where: Base-Base interactions energy: -403.635 where: short stacking energy: -160.937 Base-Backbone interact. energy: 1.346 local terms energy: -168.855069 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: -126.000 (S_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: 20 Temperature: 1.150000 Total energy: -691.687463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.687463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.687463 (E_RNA) where: Base-Base interactions energy: -402.872 where: short stacking energy: -151.860 Base-Backbone interact. energy: 1.399 local terms energy: -164.214022 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -691.426970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.426970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.426970 (E_RNA) where: Base-Base interactions energy: -399.076 where: short stacking energy: -156.530 Base-Backbone interact. energy: 1.463 local terms energy: -167.813852 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: -126.000 (S_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: 20 Temperature: 1.250000 Total energy: -682.517557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.517557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.517557 (E_RNA) where: Base-Base interactions energy: -401.119 where: short stacking energy: -149.082 Base-Backbone interact. energy: 2.856 local terms energy: -158.254437 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -10.620 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -675.331113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.331113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.131113 (E_RNA) where: Base-Base interactions energy: -386.623 where: short stacking energy: -150.082 Base-Backbone interact. energy: 1.439 local terms energy: -165.946888 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -673.981890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.981890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.981890 (E_RNA) where: Base-Base interactions energy: -386.195 where: short stacking energy: -147.179 Base-Backbone interact. energy: 1.420 local terms energy: -163.206797 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -698.023536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.023536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.023536 (E_RNA) where: Base-Base interactions energy: -407.644 where: short stacking energy: -156.376 Base-Backbone interact. energy: 1.306 local terms energy: -165.685517 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -701.077695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.077695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.077695 (E_RNA) where: Base-Base interactions energy: -411.248 where: short stacking energy: -154.418 Base-Backbone interact. energy: 2.103 local terms energy: -165.932171 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -700.484894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.484894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.484894 (E_RNA) where: Base-Base interactions energy: -406.011 where: short stacking energy: -158.210 Base-Backbone interact. energy: 1.742 local terms energy: -170.215353 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -688.027979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.027979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.027979 (E_RNA) where: Base-Base interactions energy: -394.417 where: short stacking energy: -153.035 Base-Backbone interact. energy: 1.446 local terms energy: -169.057538 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: -126.000 (S_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: 21 Temperature: 1.100000 Total energy: -692.366655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.366655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.366655 (E_RNA) where: Base-Base interactions energy: -401.708 where: short stacking energy: -150.678 Base-Backbone interact. energy: 1.039 local terms energy: -165.697094 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -684.894727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.894727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.894727 (E_RNA) where: Base-Base interactions energy: -400.736 where: short stacking energy: -149.318 Base-Backbone interact. energy: 1.501 local terms energy: -159.660410 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -10.240 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: -126.000 (S_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: 21 Temperature: 1.200000 Total energy: -680.612077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.612077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.612077 (E_RNA) where: Base-Base interactions energy: -395.211 where: short stacking energy: -142.313 Base-Backbone interact. energy: 1.415 local terms energy: -160.815569 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -670.314243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.314243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.314243 (E_RNA) where: Base-Base interactions energy: -392.220 where: short stacking energy: -151.240 Base-Backbone interact. energy: 1.485 local terms energy: -153.579171 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: -126.000 (S_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: 21 Temperature: 1.300000 Total energy: -685.781658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.781658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.781658 (E_RNA) where: Base-Base interactions energy: -396.143 where: short stacking energy: -152.215 Base-Backbone interact. energy: 0.384 local terms energy: -164.022657 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -681.118397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.118397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.118397 (E_RNA) where: Base-Base interactions energy: -388.671 where: short stacking energy: -143.822 Base-Backbone interact. energy: 1.466 local terms energy: -167.912760 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -699.045908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.045908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.045908 (E_RNA) where: Base-Base interactions energy: -404.246 where: short stacking energy: -156.114 Base-Backbone interact. energy: 1.473 local terms energy: -170.273297 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -694.828354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.828354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.828354 (E_RNA) where: Base-Base interactions energy: -407.621 where: short stacking energy: -151.703 Base-Backbone interact. energy: 1.395 local terms energy: -162.603081 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -692.916732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.916732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.916732 (E_RNA) where: Base-Base interactions energy: -403.725 where: short stacking energy: -161.510 Base-Backbone interact. energy: 1.436 local terms energy: -164.627425 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -688.586860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.586860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.586860 (E_RNA) where: Base-Base interactions energy: -399.384 where: short stacking energy: -153.953 Base-Backbone interact. energy: 1.051 local terms energy: -164.254132 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: -126.000 (S_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: 22 Temperature: 1.100000 Total energy: -693.627385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.627385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.627385 (E_RNA) where: Base-Base interactions energy: -402.939 where: short stacking energy: -153.746 Base-Backbone interact. energy: 1.901 local terms energy: -166.589385 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: -126.000 (S_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: 22 Temperature: 1.150000 Total energy: -696.977862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.977862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.977862 (E_RNA) where: Base-Base interactions energy: -410.303 where: short stacking energy: -148.688 Base-Backbone interact. energy: 1.440 local terms energy: -162.114265 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -672.234718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.234718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.234718 (E_RNA) where: Base-Base interactions energy: -390.812 where: short stacking energy: -149.691 Base-Backbone interact. energy: 1.633 local terms energy: -157.055184 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -677.229523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.229523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.229523 (E_RNA) where: Base-Base interactions energy: -391.231 where: short stacking energy: -143.831 Base-Backbone interact. energy: 1.112 local terms energy: -161.110361 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: -126.000 (S_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: 22 Temperature: 1.300000 Total energy: -683.869728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.869728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.869728 (E_RNA) where: Base-Base interactions energy: -393.466 where: short stacking energy: -142.144 Base-Backbone interact. energy: 2.567 local terms energy: -166.970581 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -680.030984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.030984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.030984 (E_RNA) where: Base-Base interactions energy: -389.743 where: short stacking energy: -144.933 Base-Backbone interact. energy: 1.331 local terms energy: -165.619178 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -699.829908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.829908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.829908 (E_RNA) where: Base-Base interactions energy: -404.637 where: short stacking energy: -160.661 Base-Backbone interact. energy: 0.935 local terms energy: -170.128274 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -703.204408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.204408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.204408 (E_RNA) where: Base-Base interactions energy: -406.199 where: short stacking energy: -160.281 Base-Backbone interact. energy: 1.366 local terms energy: -172.370843 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: -126.000 (S_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: 23 Temperature: 1.000000 Total energy: -693.154012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.154012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.154012 (E_RNA) where: Base-Base interactions energy: -400.104 where: short stacking energy: -160.104 Base-Backbone interact. energy: 1.427 local terms energy: -168.476271 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -696.231940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.231940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.231940 (E_RNA) where: Base-Base interactions energy: -407.636 where: short stacking energy: -151.681 Base-Backbone interact. energy: 1.769 local terms energy: -164.364286 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: -126.000 (S_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: 23 Temperature: 1.100000 Total energy: -692.491061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.491061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.491061 (E_RNA) where: Base-Base interactions energy: -398.302 where: short stacking energy: -151.018 Base-Backbone interact. energy: 0.933 local terms energy: -169.122065 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: -126.000 (S_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: -676.172624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.172624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.172624 (E_RNA) where: Base-Base interactions energy: -386.597 where: short stacking energy: -149.180 Base-Backbone interact. energy: 1.302 local terms energy: -164.877246 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: -126.000 (S_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: 23 Temperature: 1.200000 Total energy: -687.875385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.875385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.875385 (E_RNA) where: Base-Base interactions energy: -392.894 where: short stacking energy: -153.453 Base-Backbone interact. energy: 1.436 local terms energy: -170.417693 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: -126.000 (S_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: 23 Temperature: 1.250000 Total energy: -677.079595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.079595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.079595 (E_RNA) where: Base-Base interactions energy: -388.750 where: short stacking energy: -151.176 Base-Backbone interact. energy: 0.959 local terms energy: -163.288085 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -688.008295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.008295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.008295 (E_RNA) where: Base-Base interactions energy: -397.999 where: short stacking energy: -158.919 Base-Backbone interact. energy: 1.454 local terms energy: -165.463697 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -673.496166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.496166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.496166 (E_RNA) where: Base-Base interactions energy: -389.348 where: short stacking energy: -144.168 Base-Backbone interact. energy: 1.936 local terms energy: -160.084199 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -697.962752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.962752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.962752 (E_RNA) where: Base-Base interactions energy: -401.210 where: short stacking energy: -158.774 Base-Backbone interact. energy: 1.206 local terms energy: -171.958432 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: -126.000 (S_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: 24 Temperature: 0.950000 Total energy: -705.127340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.127340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.127340 (E_RNA) where: Base-Base interactions energy: -406.389 where: short stacking energy: -159.727 Base-Backbone interact. energy: 1.424 local terms energy: -174.162348 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -699.669189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.669189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.669189 (E_RNA) where: Base-Base interactions energy: -408.864 where: short stacking energy: -150.515 Base-Backbone interact. energy: 1.485 local terms energy: -166.290352 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: -126.000 (S_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: 24 Temperature: 1.050000 Total energy: -694.421308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.421308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.421308 (E_RNA) where: Base-Base interactions energy: -400.568 where: short stacking energy: -153.646 Base-Backbone interact. energy: 1.445 local terms energy: -169.297684 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: -126.000 (S_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: 24 Temperature: 1.100000 Total energy: -685.381669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.381669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.381669 (E_RNA) where: Base-Base interactions energy: -396.538 where: short stacking energy: -147.819 Base-Backbone interact. energy: 1.724 local terms energy: -164.567275 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: -126.000 (S_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: -688.463319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.463319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.463319 (E_RNA) where: Base-Base interactions energy: -403.169 where: short stacking energy: -150.734 Base-Backbone interact. energy: 1.290 local terms energy: -160.584914 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: -126.000 (S_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: 24 Temperature: 1.200000 Total energy: -682.221662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.221662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.221662 (E_RNA) where: Base-Base interactions energy: -391.992 where: short stacking energy: -152.318 Base-Backbone interact. energy: 0.907 local terms energy: -165.136389 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: -126.000 (S_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: 24 Temperature: 1.250000 Total energy: -680.906073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.906073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.906073 (E_RNA) where: Base-Base interactions energy: -391.947 where: short stacking energy: -150.354 Base-Backbone interact. energy: 1.324 local terms energy: -164.283565 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -675.041476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.041476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.041476 (E_RNA) where: Base-Base interactions energy: -389.575 where: short stacking energy: -150.904 Base-Backbone interact. energy: 1.470 local terms energy: -160.936714 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -686.846457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.846457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.846457 (E_RNA) where: Base-Base interactions energy: -400.434 where: short stacking energy: -149.642 Base-Backbone interact. energy: 1.357 local terms energy: -161.769657 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -698.356704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.356704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.356704 (E_RNA) where: Base-Base interactions energy: -409.554 where: short stacking energy: -156.191 Base-Backbone interact. energy: 3.029 local terms energy: -165.831289 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -711.836989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.836989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.836989 (E_RNA) where: Base-Base interactions energy: -418.394 where: short stacking energy: -153.024 Base-Backbone interact. energy: 1.404 local terms energy: -168.846597 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: -126.000 (S_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: 25 Temperature: 1.000000 Total energy: -698.574099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.574099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.574099 (E_RNA) where: Base-Base interactions energy: -409.178 where: short stacking energy: -153.300 Base-Backbone interact. energy: 1.013 local terms energy: -164.409006 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -699.703496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.703496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.703496 (E_RNA) where: Base-Base interactions energy: -405.127 where: short stacking energy: -161.516 Base-Backbone interact. energy: 1.384 local terms energy: -169.960455 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: -126.000 (S_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: -693.573289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.573289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.573289 (E_RNA) where: Base-Base interactions energy: -408.415 where: short stacking energy: -149.740 Base-Backbone interact. energy: -0.108 local terms energy: -159.050829 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: -126.000 (S_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: 25 Temperature: 1.150000 Total energy: -685.241981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.241981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.241981 (E_RNA) where: Base-Base interactions energy: -397.089 where: short stacking energy: -151.744 Base-Backbone interact. energy: 1.463 local terms energy: -163.615745 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -688.793637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.793637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.793637 (E_RNA) where: Base-Base interactions energy: -403.126 where: short stacking energy: -152.625 Base-Backbone interact. energy: 1.399 local terms energy: -161.066742 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: -126.000 (S_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: 25 Temperature: 1.250000 Total energy: -688.782807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.782807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.782807 (E_RNA) where: Base-Base interactions energy: -401.257 where: short stacking energy: -146.884 Base-Backbone interact. energy: 1.022 local terms energy: -162.547069 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -677.435444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.435444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.435444 (E_RNA) where: Base-Base interactions energy: -393.531 where: short stacking energy: -154.084 Base-Backbone interact. energy: 1.399 local terms energy: -159.303377 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -683.568188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.568188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.568188 (E_RNA) where: Base-Base interactions energy: -395.079 where: short stacking energy: -155.423 Base-Backbone interact. energy: 1.445 local terms energy: -163.934351 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -707.319878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.319878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.319878 (E_RNA) where: Base-Base interactions energy: -417.253 where: short stacking energy: -152.576 Base-Backbone interact. energy: 1.367 local terms energy: -165.434478 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -699.587850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.587850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.587850 (E_RNA) where: Base-Base interactions energy: -404.663 where: short stacking energy: -157.140 Base-Backbone interact. energy: 1.456 local terms energy: -170.380550 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -701.271214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.271214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.071214 (E_RNA) where: Base-Base interactions energy: -410.528 where: short stacking energy: -158.254 Base-Backbone interact. energy: 1.414 local terms energy: -167.956977 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -705.148031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.148031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.148031 (E_RNA) where: Base-Base interactions energy: -406.139 where: short stacking energy: -161.778 Base-Backbone interact. energy: -1.535 local terms energy: -171.473816 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -686.588156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.588156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.588156 (E_RNA) where: Base-Base interactions energy: -397.417 where: short stacking energy: -154.908 Base-Backbone interact. energy: 1.378 local terms energy: -164.548833 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -692.404618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.404618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.404618 (E_RNA) where: Base-Base interactions energy: -399.345 where: short stacking energy: -157.722 Base-Backbone interact. energy: 0.821 local terms energy: -167.880894 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: -126.000 (S_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: 26 Temperature: 1.200000 Total energy: -681.331524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.331524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.331524 (E_RNA) where: Base-Base interactions energy: -392.390 where: short stacking energy: -155.024 Base-Backbone interact. energy: 1.461 local terms energy: -164.401724 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -685.506055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.506055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.506055 (E_RNA) where: Base-Base interactions energy: -395.971 where: short stacking energy: -151.859 Base-Backbone interact. energy: 1.356 local terms energy: -164.890572 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -679.954859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.954859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.954859 (E_RNA) where: Base-Base interactions energy: -389.444 where: short stacking energy: -145.761 Base-Backbone interact. energy: 1.278 local terms energy: -165.788870 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -677.436186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.436186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.436186 (E_RNA) where: Base-Base interactions energy: -389.458 where: short stacking energy: -153.074 Base-Backbone interact. energy: 1.448 local terms energy: -163.425893 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -709.488710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.488710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.488710 (E_RNA) where: Base-Base interactions energy: -423.459 where: short stacking energy: -153.064 Base-Backbone interact. energy: 1.329 local terms energy: -161.358606 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: -126.000 (S_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: 27 Temperature: 0.950000 Total energy: -700.617402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.617402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.617402 (E_RNA) where: Base-Base interactions energy: -408.127 where: short stacking energy: -156.798 Base-Backbone interact. energy: 0.589 local terms energy: -167.079400 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -693.304210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.304210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.304210 (E_RNA) where: Base-Base interactions energy: -405.458 where: short stacking energy: -158.670 Base-Backbone interact. energy: 0.381 local terms energy: -162.227040 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: -126.000 (S_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: 27 Temperature: 1.050000 Total energy: -694.631672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.631672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.631672 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -156.025 Base-Backbone interact. energy: 1.461 local terms energy: -171.051055 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: -126.000 (S_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: 27 Temperature: 1.100000 Total energy: -698.009293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.009293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.009293 (E_RNA) where: Base-Base interactions energy: -404.830 where: short stacking energy: -160.584 Base-Backbone interact. energy: 1.191 local terms energy: -168.370007 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: -126.000 (S_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: 27 Temperature: 1.150000 Total energy: -683.821610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.821610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.821610 (E_RNA) where: Base-Base interactions energy: -398.791 where: short stacking energy: -151.142 Base-Backbone interact. energy: 1.716 local terms energy: -160.746883 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: -126.000 (S_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: 27 Temperature: 1.200000 Total energy: -699.143587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.143587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.143587 (E_RNA) where: Base-Base interactions energy: -409.806 where: short stacking energy: -159.331 Base-Backbone interact. energy: 0.671 local terms energy: -164.009336 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -680.998949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.998949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.998949 (E_RNA) where: Base-Base interactions energy: -393.058 where: short stacking energy: -151.015 Base-Backbone interact. energy: 2.135 local terms energy: -164.076221 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -674.876725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.876725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.876725 (E_RNA) where: Base-Base interactions energy: -384.376 where: short stacking energy: -148.659 Base-Backbone interact. energy: 0.433 local terms energy: -164.933645 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -674.765498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.765498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.765498 (E_RNA) where: Base-Base interactions energy: -386.185 where: short stacking energy: -147.232 Base-Backbone interact. energy: 1.411 local terms energy: -163.991237 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -694.430430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.430430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.430430 (E_RNA) where: Base-Base interactions energy: -400.958 where: short stacking energy: -157.428 Base-Backbone interact. energy: 1.982 local terms energy: -169.454038 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -702.646992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.646992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.646992 (E_RNA) where: Base-Base interactions energy: -409.380 where: short stacking energy: -154.459 Base-Backbone interact. energy: 1.425 local terms energy: -168.692499 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -701.097345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.097345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.097345 (E_RNA) where: Base-Base interactions energy: -403.055 where: short stacking energy: -156.549 Base-Backbone interact. energy: 0.679 local terms energy: -172.721820 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: -126.000 (S_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: 28 Temperature: 1.050000 Total energy: -691.257242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.257242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.257242 (E_RNA) where: Base-Base interactions energy: -398.068 where: short stacking energy: -155.767 Base-Backbone interact. energy: 1.467 local terms energy: -168.657074 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: -126.000 (S_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: 28 Temperature: 1.100000 Total energy: -699.710077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.710077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.710077 (E_RNA) where: Base-Base interactions energy: -407.860 where: short stacking energy: -157.736 Base-Backbone interact. energy: 2.714 local terms energy: -168.564707 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -678.409714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.409714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.209714 (E_RNA) where: Base-Base interactions energy: -392.670 where: short stacking energy: -146.640 Base-Backbone interact. energy: 1.438 local terms energy: -162.977497 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -691.688014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.688014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.688014 (E_RNA) where: Base-Base interactions energy: -398.807 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.033 local terms energy: -166.847977 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: -126.000 (S_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: 28 Temperature: 1.250000 Total energy: -688.540653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.540653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.540653 (E_RNA) where: Base-Base interactions energy: -397.533 where: short stacking energy: -156.231 Base-Backbone interact. energy: 1.385 local terms energy: -166.392399 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -678.356719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.356719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.356719 (E_RNA) where: Base-Base interactions energy: -388.900 where: short stacking energy: -148.446 Base-Backbone interact. energy: 1.345 local terms energy: -164.801289 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -689.243215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.243215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.043215 (E_RNA) where: Base-Base interactions energy: -405.021 where: short stacking energy: -146.030 Base-Backbone interact. energy: 1.775 local terms energy: -161.797883 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -702.546465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.546465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.546465 (E_RNA) where: Base-Base interactions energy: -411.691 where: short stacking energy: -161.642 Base-Backbone interact. energy: 1.427 local terms energy: -166.282128 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -701.445407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.445407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.445407 (E_RNA) where: Base-Base interactions energy: -408.342 where: short stacking energy: -158.260 Base-Backbone interact. energy: 1.989 local terms energy: -169.092661 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -703.458493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.458493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.258493 (E_RNA) where: Base-Base interactions energy: -407.938 where: short stacking energy: -157.925 Base-Backbone interact. energy: 1.157 local terms energy: -172.476550 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -689.305206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.305206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.305206 (E_RNA) where: Base-Base interactions energy: -402.853 where: short stacking energy: -152.927 Base-Backbone interact. energy: 1.302 local terms energy: -161.754166 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: -126.000 (S_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: 29 Temperature: 1.100000 Total energy: -692.031110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.031110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.031110 (E_RNA) where: Base-Base interactions energy: -399.052 where: short stacking energy: -149.858 Base-Backbone interact. energy: 1.309 local terms energy: -168.288809 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -680.697770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.697770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.697770 (E_RNA) where: Base-Base interactions energy: -394.954 where: short stacking energy: -151.930 Base-Backbone interact. energy: 3.840 local terms energy: -163.583700 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -11.880 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -686.846249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.846249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.646249 (E_RNA) where: Base-Base interactions energy: -402.714 where: short stacking energy: -148.866 Base-Backbone interact. energy: 1.413 local terms energy: -161.345221 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -681.123423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.123423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.123423 (E_RNA) where: Base-Base interactions energy: -392.212 where: short stacking energy: -149.419 Base-Backbone interact. energy: 1.359 local terms energy: -164.271011 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -690.425531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.425531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.425531 (E_RNA) where: Base-Base interactions energy: -399.890 where: short stacking energy: -155.313 Base-Backbone interact. energy: 1.055 local terms energy: -165.590729 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -678.978424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.978424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.978424 (E_RNA) where: Base-Base interactions energy: -395.569 where: short stacking energy: -150.934 Base-Backbone interact. energy: 1.414 local terms energy: -158.823511 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: -126.000 (S_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: 30 Temperature: 0.900000 Total energy: -706.007498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.007498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.007498 (E_RNA) where: Base-Base interactions energy: -410.194 where: short stacking energy: -158.080 Base-Backbone interact. energy: 0.387 local terms energy: -170.200468 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: -126.000 (S_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: 30 Temperature: 0.950000 Total energy: -699.616300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.616300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.416300 (E_RNA) where: Base-Base interactions energy: -404.216 where: short stacking energy: -159.201 Base-Backbone interact. energy: 1.231 local terms energy: -172.431337 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -12.555 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -697.900191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.900191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.900191 (E_RNA) where: Base-Base interactions energy: -406.148 where: short stacking energy: -152.114 Base-Backbone interact. energy: 1.297 local terms energy: -167.049153 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: -126.000 (S_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: 30 Temperature: 1.050000 Total energy: -689.385044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.385044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.385044 (E_RNA) where: Base-Base interactions energy: -397.774 where: short stacking energy: -155.969 Base-Backbone interact. energy: 1.494 local terms energy: -167.105044 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -683.836518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.836518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.836518 (E_RNA) where: Base-Base interactions energy: -396.387 where: short stacking energy: -150.274 Base-Backbone interact. energy: 1.428 local terms energy: -162.877345 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -696.771834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.771834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.771834 (E_RNA) where: Base-Base interactions energy: -408.682 where: short stacking energy: -152.851 Base-Backbone interact. energy: 1.334 local terms energy: -163.423925 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -12.022 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -689.754864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.754864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.754864 (E_RNA) where: Base-Base interactions energy: -396.076 where: short stacking energy: -157.689 Base-Backbone interact. energy: 1.399 local terms energy: -169.077502 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -686.610792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.610792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.610792 (E_RNA) where: Base-Base interactions energy: -398.843 where: short stacking energy: -155.635 Base-Backbone interact. energy: 0.496 local terms energy: -162.263872 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -674.712596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.712596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.712596 (E_RNA) where: Base-Base interactions energy: -389.982 where: short stacking energy: -154.506 Base-Backbone interact. energy: 1.433 local terms energy: -160.163221 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -675.550786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.550786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.350786 (E_RNA) where: Base-Base interactions energy: -394.458 where: short stacking energy: -157.447 Base-Backbone interact. energy: 1.729 local terms energy: -158.622249 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -702.756157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.756157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.756157 (E_RNA) where: Base-Base interactions energy: -414.037 where: short stacking energy: -156.288 Base-Backbone interact. energy: 2.099 local terms energy: -164.818007 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: -126.000 (S_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: -699.987058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.987058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.987058 (E_RNA) where: Base-Base interactions energy: -403.862 where: short stacking energy: -160.445 Base-Backbone interact. energy: 2.665 local terms energy: -172.790560 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -695.124778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.124778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.124778 (E_RNA) where: Base-Base interactions energy: -402.681 where: short stacking energy: -158.670 Base-Backbone interact. energy: 1.429 local terms energy: -167.873515 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -698.073577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.073577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.073577 (E_RNA) where: Base-Base interactions energy: -406.322 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.626 local terms energy: -165.125425 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -686.087645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.087645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.087645 (E_RNA) where: Base-Base interactions energy: -400.780 where: short stacking energy: -151.983 Base-Backbone interact. energy: 0.445 local terms energy: -159.752287 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -691.310241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.310241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.310241 (E_RNA) where: Base-Base interactions energy: -405.578 where: short stacking energy: -154.118 Base-Backbone interact. energy: 1.634 local terms energy: -161.366110 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -685.752693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.752693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.752693 (E_RNA) where: Base-Base interactions energy: -400.039 where: short stacking energy: -159.770 Base-Backbone interact. energy: 2.647 local terms energy: -162.360419 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -682.733995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.733995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.733995 (E_RNA) where: Base-Base interactions energy: -393.542 where: short stacking energy: -153.809 Base-Backbone interact. energy: 1.314 local terms energy: -164.505610 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -676.397950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.397950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.397950 (E_RNA) where: Base-Base interactions energy: -392.152 where: short stacking energy: -150.546 Base-Backbone interact. energy: 2.372 local terms energy: -160.617807 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -684.094985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.094985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.094985 (E_RNA) where: Base-Base interactions energy: -396.286 where: short stacking energy: -146.701 Base-Backbone interact. energy: 1.414 local terms energy: -163.222629 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -706.601854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.601854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.601854 (E_RNA) where: Base-Base interactions energy: -411.028 where: short stacking energy: -157.206 Base-Backbone interact. energy: 0.332 local terms energy: -169.905690 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: -126.000 (S_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: 32 Temperature: 0.950000 Total energy: -701.018557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.018557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.018557 (E_RNA) where: Base-Base interactions energy: -404.036 where: short stacking energy: -159.476 Base-Backbone interact. energy: 0.303 local terms energy: -171.285519 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -699.049049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.049049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.049049 (E_RNA) where: Base-Base interactions energy: -403.833 where: short stacking energy: -157.925 Base-Backbone interact. energy: 1.419 local terms energy: -170.634530 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: -126.000 (S_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: 32 Temperature: 1.050000 Total energy: -696.624766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.624766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.624766 (E_RNA) where: Base-Base interactions energy: -401.168 where: short stacking energy: -159.053 Base-Backbone interact. energy: 1.442 local terms energy: -170.898563 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -691.834126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.834126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.834126 (E_RNA) where: Base-Base interactions energy: -401.763 where: short stacking energy: -155.677 Base-Backbone interact. energy: 1.524 local terms energy: -165.595349 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: -126.000 (S_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: 32 Temperature: 1.150000 Total energy: -692.853291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.853291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.853291 (E_RNA) where: Base-Base interactions energy: -404.809 where: short stacking energy: -151.357 Base-Backbone interact. energy: 1.480 local terms energy: -163.523894 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -682.824019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.824019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.824019 (E_RNA) where: Base-Base interactions energy: -402.433 where: short stacking energy: -148.060 Base-Backbone interact. energy: 1.308 local terms energy: -155.698977 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -685.325295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.325295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.325295 (E_RNA) where: Base-Base interactions energy: -392.145 where: short stacking energy: -151.966 Base-Backbone interact. energy: 0.989 local terms energy: -168.169487 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -677.645676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.645676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.445676 (E_RNA) where: Base-Base interactions energy: -390.813 where: short stacking energy: -150.307 Base-Backbone interact. energy: 1.051 local terms energy: -163.683419 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -679.282540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.282540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.282540 (E_RNA) where: Base-Base interactions energy: -390.441 where: short stacking energy: -148.646 Base-Backbone interact. energy: 1.485 local terms energy: -164.325946 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -708.666618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.666618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.666618 (E_RNA) where: Base-Base interactions energy: -412.292 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.379 local terms energy: -169.995398 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -704.286515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.286515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.286515 (E_RNA) where: Base-Base interactions energy: -407.803 where: short stacking energy: -158.326 Base-Backbone interact. energy: 0.772 local terms energy: -171.255383 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -696.315633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.315633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.315633 (E_RNA) where: Base-Base interactions energy: -403.680 where: short stacking energy: -159.073 Base-Backbone interact. energy: 0.076 local terms energy: -166.712014 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: -126.000 (S_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: 33 Temperature: 1.050000 Total energy: -690.622003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.622003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.622003 (E_RNA) where: Base-Base interactions energy: -406.125 where: short stacking energy: -151.277 Base-Backbone interact. energy: 2.464 local terms energy: -160.960593 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: -126.000 (S_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: 33 Temperature: 1.100000 Total energy: -698.855673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.855673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.855673 (E_RNA) where: Base-Base interactions energy: -412.338 where: short stacking energy: -154.011 Base-Backbone interact. energy: 0.818 local terms energy: -161.335498 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -685.714546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.714546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.714546 (E_RNA) where: Base-Base interactions energy: -396.514 where: short stacking energy: -152.503 Base-Backbone interact. energy: 1.395 local terms energy: -164.594758 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -40.777 Dist. restrs. and SS energy: -126.000 (S_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: 33 Temperature: 1.200000 Total energy: -686.578614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.578614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.578614 (E_RNA) where: Base-Base interactions energy: -398.785 where: short stacking energy: -155.063 Base-Backbone interact. energy: 2.751 local terms energy: -164.544867 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: -126.000 (S_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: 33 Temperature: 1.250000 Total energy: -686.132202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.132202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.132202 (E_RNA) where: Base-Base interactions energy: -396.901 where: short stacking energy: -152.773 Base-Backbone interact. energy: 1.403 local terms energy: -164.633897 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -681.428499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.428499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.428499 (E_RNA) where: Base-Base interactions energy: -394.476 where: short stacking energy: -152.647 Base-Backbone interact. energy: 1.380 local terms energy: -162.332299 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -676.476755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.476755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.476755 (E_RNA) where: Base-Base interactions energy: -389.927 where: short stacking energy: -152.895 Base-Backbone interact. energy: 1.407 local terms energy: -161.956250 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -9.050 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -701.392121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.392121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.392121 (E_RNA) where: Base-Base interactions energy: -409.467 where: short stacking energy: -156.623 Base-Backbone interact. energy: 1.440 local terms energy: -167.365008 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -702.115603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.115603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.115603 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -157.760 Base-Backbone interact. energy: 1.428 local terms energy: -167.838632 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: -126.000 (S_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: 34 Temperature: 1.000000 Total energy: -694.160488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.160488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.160488 (E_RNA) where: Base-Base interactions energy: -401.630 where: short stacking energy: -158.677 Base-Backbone interact. energy: 2.394 local terms energy: -168.924268 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -698.506329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.506329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.506329 (E_RNA) where: Base-Base interactions energy: -406.227 where: short stacking energy: -155.912 Base-Backbone interact. energy: 1.793 local terms energy: -168.072269 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -693.631702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.631702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.631702 (E_RNA) where: Base-Base interactions energy: -405.041 where: short stacking energy: -158.621 Base-Backbone interact. energy: 2.170 local terms energy: -164.760729 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -12.351 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -694.496015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.496015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.496015 (E_RNA) where: Base-Base interactions energy: -405.510 where: short stacking energy: -149.113 Base-Backbone interact. energy: 1.035 local terms energy: -164.020955 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: -126.000 (S_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: 34 Temperature: 1.200000 Total energy: -684.479272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.479272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.479272 (E_RNA) where: Base-Base interactions energy: -393.092 where: short stacking energy: -152.268 Base-Backbone interact. energy: 1.422 local terms energy: -166.809326 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: -126.000 (S_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: 34 Temperature: 1.250000 Total energy: -683.848188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.848188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.848188 (E_RNA) where: Base-Base interactions energy: -395.690 where: short stacking energy: -158.156 Base-Backbone interact. energy: 3.960 local terms energy: -166.117710 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -678.550198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.550198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.550198 (E_RNA) where: Base-Base interactions energy: -392.749 where: short stacking energy: -149.622 Base-Backbone interact. energy: 1.428 local terms energy: -161.229331 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: -126.000 (S_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: 34 Temperature: 1.350000 Total energy: -675.757318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.757318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.557318 (E_RNA) where: Base-Base interactions energy: -390.312 where: short stacking energy: -141.105 Base-Backbone interact. energy: 1.404 local terms energy: -162.649626 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -702.315460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.315460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.315460 (E_RNA) where: Base-Base interactions energy: -409.373 where: short stacking energy: -145.747 Base-Backbone interact. energy: 1.414 local terms energy: -168.356599 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: -126.000 (S_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: 35 Temperature: 0.950000 Total energy: -699.113038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.113038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.113038 (E_RNA) where: Base-Base interactions energy: -404.769 where: short stacking energy: -160.825 Base-Backbone interact. energy: 2.266 local terms energy: -170.610538 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -702.009968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.009968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.009968 (E_RNA) where: Base-Base interactions energy: -409.814 where: short stacking energy: -156.211 Base-Backbone interact. energy: 1.442 local terms energy: -167.638310 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -696.784859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.784859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.784859 (E_RNA) where: Base-Base interactions energy: -406.760 where: short stacking energy: -157.115 Base-Backbone interact. energy: 1.037 local terms energy: -165.062047 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -696.463781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.463781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.463781 (E_RNA) where: Base-Base interactions energy: -404.427 where: short stacking energy: -153.517 Base-Backbone interact. energy: 1.228 local terms energy: -167.264771 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: -126.000 (S_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: 35 Temperature: 1.150000 Total energy: -689.282552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.282552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.282552 (E_RNA) where: Base-Base interactions energy: -397.229 where: short stacking energy: -151.480 Base-Backbone interact. energy: 1.436 local terms energy: -167.489150 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -684.841316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.841316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.841316 (E_RNA) where: Base-Base interactions energy: -396.580 where: short stacking energy: -152.312 Base-Backbone interact. energy: 1.382 local terms energy: -163.643288 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -687.156240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.156240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.156240 (E_RNA) where: Base-Base interactions energy: -394.932 where: short stacking energy: -146.497 Base-Backbone interact. energy: 1.112 local terms energy: -167.335645 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -680.216126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.216126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.216126 (E_RNA) where: Base-Base interactions energy: -389.577 where: short stacking energy: -146.386 Base-Backbone interact. energy: 2.000 local terms energy: -166.638476 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: -126.000 (S_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: 35 Temperature: 1.350000 Total energy: -686.062488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.062488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.062488 (E_RNA) where: Base-Base interactions energy: -397.892 where: short stacking energy: -155.592 Base-Backbone interact. energy: 1.432 local terms energy: -163.601948 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: -126.000 (S_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: 36 Temperature: 0.900000 Total energy: -697.603329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.603329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.603329 (E_RNA) where: Base-Base interactions energy: -400.532 where: short stacking energy: -159.810 Base-Backbone interact. energy: 1.243 local terms energy: -172.314196 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -698.751407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.751407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.751407 (E_RNA) where: Base-Base interactions energy: -409.868 where: short stacking energy: -153.605 Base-Backbone interact. energy: 0.324 local terms energy: -163.206997 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -703.166141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.166141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.166141 (E_RNA) where: Base-Base interactions energy: -407.614 where: short stacking energy: -157.738 Base-Backbone interact. energy: 0.404 local terms energy: -169.956825 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -702.168932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.168932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.168932 (E_RNA) where: Base-Base interactions energy: -412.231 where: short stacking energy: -156.653 Base-Backbone interact. energy: 1.444 local terms energy: -165.382063 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: -126.000 (S_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: 36 Temperature: 1.100000 Total energy: -695.152057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.152057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.152057 (E_RNA) where: Base-Base interactions energy: -400.151 where: short stacking energy: -156.697 Base-Backbone interact. energy: 1.663 local terms energy: -170.663695 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -696.760366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.760366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.760366 (E_RNA) where: Base-Base interactions energy: -406.708 where: short stacking energy: -150.915 Base-Backbone interact. energy: 1.450 local terms energy: -165.502009 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -694.775337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.775337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.775337 (E_RNA) where: Base-Base interactions energy: -405.372 where: short stacking energy: -147.683 Base-Backbone interact. energy: 0.621 local terms energy: -164.024701 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -688.257649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.257649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.257649 (E_RNA) where: Base-Base interactions energy: -401.148 where: short stacking energy: -157.558 Base-Backbone interact. energy: 1.355 local terms energy: -162.464590 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -11.957 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -682.865108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.865108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.665108 (E_RNA) where: Base-Base interactions energy: -394.268 where: short stacking energy: -155.112 Base-Backbone interact. energy: 1.473 local terms energy: -165.870293 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -686.523974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.523974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.523974 (E_RNA) where: Base-Base interactions energy: -395.709 where: short stacking energy: -155.027 Base-Backbone interact. energy: 1.139 local terms energy: -165.954294 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: -126.000 (S_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: 37 Temperature: 0.900000 Total energy: -696.024235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.024235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.024235 (E_RNA) where: Base-Base interactions energy: -404.163 where: short stacking energy: -148.827 Base-Backbone interact. energy: 1.841 local terms energy: -167.702318 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: -126.000 (S_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: 37 Temperature: 0.950000 Total energy: -704.784838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.784838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.784838 (E_RNA) where: Base-Base interactions energy: -415.719 where: short stacking energy: -155.596 Base-Backbone interact. energy: 2.192 local terms energy: -165.258562 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -699.462174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.462174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.462174 (E_RNA) where: Base-Base interactions energy: -405.707 where: short stacking energy: -152.464 Base-Backbone interact. energy: 1.044 local terms energy: -168.799234 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: -126.000 (S_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: 37 Temperature: 1.050000 Total energy: -695.986900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.986900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.986900 (E_RNA) where: Base-Base interactions energy: -409.340 where: short stacking energy: -152.561 Base-Backbone interact. energy: 1.456 local terms energy: -162.102620 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -697.233961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.233961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.233961 (E_RNA) where: Base-Base interactions energy: -403.531 where: short stacking energy: -156.475 Base-Backbone interact. energy: 1.466 local terms energy: -169.168319 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -694.821662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.821662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.821662 (E_RNA) where: Base-Base interactions energy: -401.514 where: short stacking energy: -155.843 Base-Backbone interact. energy: 1.237 local terms energy: -168.543892 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -688.920420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.920420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.920420 (E_RNA) where: Base-Base interactions energy: -395.601 where: short stacking energy: -156.653 Base-Backbone interact. energy: 1.570 local terms energy: -168.890235 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -669.867470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.867470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.867470 (E_RNA) where: Base-Base interactions energy: -385.980 where: short stacking energy: -147.660 Base-Backbone interact. energy: 1.818 local terms energy: -159.705687 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -687.341237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.341237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.341237 (E_RNA) where: Base-Base interactions energy: -398.121 where: short stacking energy: -157.305 Base-Backbone interact. energy: 1.280 local terms energy: -164.499801 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -678.535030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.535030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.535030 (E_RNA) where: Base-Base interactions energy: -392.107 where: short stacking energy: -147.380 Base-Backbone interact. energy: 1.397 local terms energy: -161.825694 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -43.462 Dist. restrs. and SS energy: -126.000 (S_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: 38 Temperature: 0.900000 Total energy: -703.268280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.268280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.268280 (E_RNA) where: Base-Base interactions energy: -402.667 where: short stacking energy: -159.444 Base-Backbone interact. energy: 0.802 local terms energy: -175.403439 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: -126.000 (S_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: 38 Temperature: 0.950000 Total energy: -709.457189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.457189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.457189 (E_RNA) where: Base-Base interactions energy: -422.406 where: short stacking energy: -158.508 Base-Backbone interact. energy: 0.955 local terms energy: -162.005946 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -691.594762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.594762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.594762 (E_RNA) where: Base-Base interactions energy: -401.334 where: short stacking energy: -158.890 Base-Backbone interact. energy: 1.352 local terms energy: -165.613289 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -686.433797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.433797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.433797 (E_RNA) where: Base-Base interactions energy: -392.324 where: short stacking energy: -152.887 Base-Backbone interact. energy: 1.453 local terms energy: -169.562235 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -696.317245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.317245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.317245 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -160.383 Base-Backbone interact. energy: 1.407 local terms energy: -163.760922 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -697.959870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.959870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.959870 (E_RNA) where: Base-Base interactions energy: -403.852 where: short stacking energy: -154.577 Base-Backbone interact. energy: 1.395 local terms energy: -169.503395 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -691.339052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.339052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.339052 (E_RNA) where: Base-Base interactions energy: -401.577 where: short stacking energy: -154.894 Base-Backbone interact. energy: 1.457 local terms energy: -165.219539 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -671.503236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.503236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.503236 (E_RNA) where: Base-Base interactions energy: -385.818 where: short stacking energy: -148.820 Base-Backbone interact. energy: 1.413 local terms energy: -161.098793 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: -126.000 (S_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: 38 Temperature: 1.300000 Total energy: -691.072318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.072318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.072318 (E_RNA) where: Base-Base interactions energy: -400.194 where: short stacking energy: -148.405 Base-Backbone interact. energy: 1.316 local terms energy: -166.194408 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: -126.000 (S_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: 38 Temperature: 1.350000 Total energy: -679.175250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.175250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.175250 (E_RNA) where: Base-Base interactions energy: -392.222 where: short stacking energy: -151.070 Base-Backbone interact. energy: 2.055 local terms energy: -163.008883 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: -126.000 (S_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: 39 Temperature: 0.900000 Total energy: -701.313803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.313803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.313803 (E_RNA) where: Base-Base interactions energy: -404.421 where: short stacking energy: -161.843 Base-Backbone interact. energy: 1.448 local terms energy: -172.341218 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: -126.000 (S_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: 39 Temperature: 0.950000 Total energy: -707.191886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.191886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.191886 (E_RNA) where: Base-Base interactions energy: -416.128 where: short stacking energy: -157.169 Base-Backbone interact. energy: 1.286 local terms energy: -166.350615 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: -126.000 (S_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: 39 Temperature: 1.000000 Total energy: -704.123105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.123105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.123105 (E_RNA) where: Base-Base interactions energy: -410.928 where: short stacking energy: -156.052 Base-Backbone interact. energy: 0.704 local terms energy: -167.899280 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -696.931300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.931300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.931300 (E_RNA) where: Base-Base interactions energy: -405.569 where: short stacking energy: -154.137 Base-Backbone interact. energy: 1.358 local terms energy: -166.720780 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -692.043998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.043998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.043998 (E_RNA) where: Base-Base interactions energy: -397.349 where: short stacking energy: -159.976 Base-Backbone interact. energy: 2.814 local terms energy: -171.509028 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -696.187007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.187007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.187007 (E_RNA) where: Base-Base interactions energy: -404.041 where: short stacking energy: -153.522 Base-Backbone interact. energy: 1.308 local terms energy: -167.454795 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -689.049327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.049327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.049327 (E_RNA) where: Base-Base interactions energy: -403.286 where: short stacking energy: -157.794 Base-Backbone interact. energy: 1.689 local terms energy: -161.451843 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: -126.000 (S_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: 39 Temperature: 1.250000 Total energy: -684.099238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.099238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.899238 (E_RNA) where: Base-Base interactions energy: -395.273 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.017 local terms energy: -164.608900 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -674.975985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.975985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.975985 (E_RNA) where: Base-Base interactions energy: -385.584 where: short stacking energy: -142.569 Base-Backbone interact. energy: 2.105 local terms energy: -165.497166 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: -126.000 (S_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: 39 Temperature: 1.350000 Total energy: -688.076825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.076825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.076825 (E_RNA) where: Base-Base interactions energy: -393.997 where: short stacking energy: -155.798 Base-Backbone interact. energy: 1.473 local terms energy: -169.552790 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: -126.000 (S_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: 40 Temperature: 0.900000 Total energy: -701.496452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.496452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.496452 (E_RNA) where: Base-Base interactions energy: -406.048 where: short stacking energy: -158.569 Base-Backbone interact. energy: 1.439 local terms energy: -170.887589 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: -126.000 (S_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: 40 Temperature: 0.950000 Total energy: -699.547559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.547559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.547559 (E_RNA) where: Base-Base interactions energy: -405.821 where: short stacking energy: -158.564 Base-Backbone interact. energy: 1.420 local terms energy: -169.146671 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -702.424730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.424730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.424730 (E_RNA) where: Base-Base interactions energy: -405.440 where: short stacking energy: -157.345 Base-Backbone interact. energy: 1.391 local terms energy: -172.376226 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: -126.000 (S_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: 40 Temperature: 1.050000 Total energy: -692.495576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.495576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.495576 (E_RNA) where: Base-Base interactions energy: -401.248 where: short stacking energy: -155.184 Base-Backbone interact. energy: 1.449 local terms energy: -166.696117 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -690.962182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.962182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.962182 (E_RNA) where: Base-Base interactions energy: -402.633 where: short stacking energy: -157.129 Base-Backbone interact. energy: 1.353 local terms energy: -163.682209 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -687.284347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.284347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.284347 (E_RNA) where: Base-Base interactions energy: -395.440 where: short stacking energy: -151.638 Base-Backbone interact. energy: 1.431 local terms energy: -167.275229 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -685.759213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.759213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.759213 (E_RNA) where: Base-Base interactions energy: -404.244 where: short stacking energy: -151.342 Base-Backbone interact. energy: 1.531 local terms energy: -157.045894 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: -126.000 (S_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: -682.101239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.101239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.901239 (E_RNA) where: Base-Base interactions energy: -389.357 where: short stacking energy: -152.425 Base-Backbone interact. energy: 1.406 local terms energy: -169.949732 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -686.333878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.333878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.333878 (E_RNA) where: Base-Base interactions energy: -396.502 where: short stacking energy: -143.986 Base-Backbone interact. energy: 1.095 local terms energy: -164.926551 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: -126.000 (S_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: 40 Temperature: 1.350000 Total energy: -683.049038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.049038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.049038 (E_RNA) where: Base-Base interactions energy: -399.976 where: short stacking energy: -150.888 Base-Backbone interact. energy: 1.442 local terms energy: -158.514436 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: -126.000 (S_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: 41 Temperature: 0.900000 Total energy: -700.627663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.627663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.627663 (E_RNA) where: Base-Base interactions energy: -402.883 where: short stacking energy: -158.923 Base-Backbone interact. energy: 1.440 local terms energy: -173.183741 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: -126.000 (S_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: 41 Temperature: 0.950000 Total energy: -695.187140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.187140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.187140 (E_RNA) where: Base-Base interactions energy: -397.421 where: short stacking energy: -154.341 Base-Backbone interact. energy: 1.427 local terms energy: -173.192814 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: -126.000 (S_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: 41 Temperature: 1.000000 Total energy: -701.958451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.958451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.958451 (E_RNA) where: Base-Base interactions energy: -403.748 where: short stacking energy: -159.446 Base-Backbone interact. energy: 0.552 local terms energy: -172.762060 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: -126.000 (S_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: 41 Temperature: 1.050000 Total energy: -689.108669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.108669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.108669 (E_RNA) where: Base-Base interactions energy: -399.376 where: short stacking energy: -153.266 Base-Backbone interact. energy: 1.458 local terms energy: -165.191368 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -687.974303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.974303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.774303 (E_RNA) where: Base-Base interactions energy: -401.080 where: short stacking energy: -154.472 Base-Backbone interact. energy: 1.392 local terms energy: -164.086154 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -688.098739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.098739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.098739 (E_RNA) where: Base-Base interactions energy: -403.268 where: short stacking energy: -150.197 Base-Backbone interact. energy: 1.442 local terms energy: -160.272554 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -695.549337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.549337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.349337 (E_RNA) where: Base-Base interactions energy: -405.312 where: short stacking energy: -154.455 Base-Backbone interact. energy: 1.423 local terms energy: -167.459911 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -684.295341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.295341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.295341 (E_RNA) where: Base-Base interactions energy: -397.851 where: short stacking energy: -152.759 Base-Backbone interact. energy: 1.309 local terms energy: -161.753747 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -11.101 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: -126.000 (S_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: -681.615584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.615584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.615584 (E_RNA) where: Base-Base interactions energy: -393.487 where: short stacking energy: -154.969 Base-Backbone interact. energy: 1.431 local terms energy: -163.559078 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: -126.000 (S_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: 41 Temperature: 1.350000 Total energy: -691.391541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.391541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.391541 (E_RNA) where: Base-Base interactions energy: -400.822 where: short stacking energy: -152.001 Base-Backbone interact. energy: 1.440 local terms energy: -166.009837 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: -126.000 (S_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: 42 Temperature: 0.900000 Total energy: -699.567929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.567929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.567929 (E_RNA) where: Base-Base interactions energy: -405.690 where: short stacking energy: -155.962 Base-Backbone interact. energy: 1.443 local terms energy: -169.320850 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: -126.000 (S_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: 42 Temperature: 0.950000 Total energy: -703.624599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.624599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.624599 (E_RNA) where: Base-Base interactions energy: -406.096 where: short stacking energy: -155.662 Base-Backbone interact. energy: 1.440 local terms energy: -172.968925 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: -126.000 (S_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: 42 Temperature: 1.000000 Total energy: -700.847225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.847225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.847225 (E_RNA) where: Base-Base interactions energy: -407.404 where: short stacking energy: -161.886 Base-Backbone interact. energy: 0.413 local terms energy: -167.856465 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -696.001584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.001584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.001584 (E_RNA) where: Base-Base interactions energy: -400.509 where: short stacking energy: -161.657 Base-Backbone interact. energy: 0.802 local terms energy: -170.294761 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -691.210157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.210157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.210157 (E_RNA) where: Base-Base interactions energy: -402.944 where: short stacking energy: -157.650 Base-Backbone interact. energy: 0.537 local terms energy: -162.802564 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -11.114 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -688.161152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.161152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.161152 (E_RNA) where: Base-Base interactions energy: -400.472 where: short stacking energy: -158.711 Base-Backbone interact. energy: 1.523 local terms energy: -163.212450 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -689.908932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.908932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.908932 (E_RNA) where: Base-Base interactions energy: -399.676 where: short stacking energy: -147.342 Base-Backbone interact. energy: 1.467 local terms energy: -165.700150 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -683.730329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.730329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.730329 (E_RNA) where: Base-Base interactions energy: -395.240 where: short stacking energy: -151.871 Base-Backbone interact. energy: 1.427 local terms energy: -163.917327 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -687.641149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.641149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.241149 (E_RNA) where: Base-Base interactions energy: -407.293 where: short stacking energy: -158.699 Base-Backbone interact. energy: 3.113 local terms energy: -161.061034 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -676.907454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.907454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.907454 (E_RNA) where: Base-Base interactions energy: -397.468 where: short stacking energy: -145.435 Base-Backbone interact. energy: 1.665 local terms energy: -155.103525 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -11.557 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: -126.000 (S_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: 43 Temperature: 0.900000 Total energy: -698.798678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.798678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.798678 (E_RNA) where: Base-Base interactions energy: -400.690 where: short stacking energy: -157.409 Base-Backbone interact. energy: 1.331 local terms energy: -173.439711 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: -126.000 (S_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: 43 Temperature: 0.950000 Total energy: -700.357362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.357362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.357362 (E_RNA) where: Base-Base interactions energy: -406.442 where: short stacking energy: -152.722 Base-Backbone interact. energy: 1.453 local terms energy: -169.368486 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -698.071598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.071598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.071598 (E_RNA) where: Base-Base interactions energy: -404.589 where: short stacking energy: -155.475 Base-Backbone interact. energy: 1.426 local terms energy: -168.908949 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -691.484152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.484152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.484152 (E_RNA) where: Base-Base interactions energy: -402.754 where: short stacking energy: -154.852 Base-Backbone interact. energy: 1.418 local terms energy: -164.148626 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -41.993 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -690.395490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.395490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.395490 (E_RNA) where: Base-Base interactions energy: -401.273 where: short stacking energy: -157.880 Base-Backbone interact. energy: 1.449 local terms energy: -164.572141 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -702.419828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.419828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.219828 (E_RNA) where: Base-Base interactions energy: -412.078 where: short stacking energy: -150.352 Base-Backbone interact. energy: 1.386 local terms energy: -167.527612 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -688.122574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.122574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.922574 (E_RNA) where: Base-Base interactions energy: -394.174 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.464 local terms energy: -169.284902 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -678.615018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.615018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.615018 (E_RNA) where: Base-Base interactions energy: -390.438 where: short stacking energy: -146.758 Base-Backbone interact. energy: 1.392 local terms energy: -163.568286 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -687.442281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.442281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.442281 (E_RNA) where: Base-Base interactions energy: -394.196 where: short stacking energy: -151.160 Base-Backbone interact. energy: 1.466 local terms energy: -168.712437 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: -126.000 (S_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: -684.903429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.903429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.903429 (E_RNA) where: Base-Base interactions energy: -397.982 where: short stacking energy: -152.314 Base-Backbone interact. energy: 0.411 local terms energy: -161.332685 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: -126.000 (S_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: 44 Temperature: 0.900000 Total energy: -702.986708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.986708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.986708 (E_RNA) where: Base-Base interactions energy: -413.812 where: short stacking energy: -156.539 Base-Backbone interact. energy: 1.446 local terms energy: -164.621216 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: -126.000 (S_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: 44 Temperature: 0.950000 Total energy: -702.338881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.338881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.338881 (E_RNA) where: Base-Base interactions energy: -407.749 where: short stacking energy: -156.232 Base-Backbone interact. energy: 1.423 local terms energy: -170.012918 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -694.392937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.392937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.392937 (E_RNA) where: Base-Base interactions energy: -402.548 where: short stacking energy: -161.801 Base-Backbone interact. energy: 0.544 local terms energy: -166.388534 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -697.887305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.887305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.887305 (E_RNA) where: Base-Base interactions energy: -400.210 where: short stacking energy: -154.985 Base-Backbone interact. energy: 0.071 local terms energy: -171.747988 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -697.659746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.659746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.659746 (E_RNA) where: Base-Base interactions energy: -404.239 where: short stacking energy: -156.942 Base-Backbone interact. energy: 1.434 local terms energy: -168.854723 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -693.448460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.448460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.448460 (E_RNA) where: Base-Base interactions energy: -401.086 where: short stacking energy: -149.464 Base-Backbone interact. energy: 1.354 local terms energy: -167.716850 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -679.808167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.808167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.808167 (E_RNA) where: Base-Base interactions energy: -391.010 where: short stacking energy: -151.296 Base-Backbone interact. energy: 1.389 local terms energy: -164.187493 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: -126.000 (S_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: 44 Temperature: 1.250000 Total energy: -689.613198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.613198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.613198 (E_RNA) where: Base-Base interactions energy: -401.815 where: short stacking energy: -154.997 Base-Backbone interact. energy: 1.482 local terms energy: -163.280293 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: -126.000 (S_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: -690.575005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.575005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.575005 (E_RNA) where: Base-Base interactions energy: -405.030 where: short stacking energy: -150.867 Base-Backbone interact. energy: 1.312 local terms energy: -160.856828 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: -126.000 (S_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: 44 Temperature: 1.350000 Total energy: -694.832141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.832141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.832141 (E_RNA) where: Base-Base interactions energy: -400.790 where: short stacking energy: -157.322 Base-Backbone interact. energy: 1.400 local terms energy: -169.442184 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: -126.000 (S_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: 45 Temperature: 0.900000 Total energy: -703.612912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.612912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.612912 (E_RNA) where: Base-Base interactions energy: -409.384 where: short stacking energy: -157.868 Base-Backbone interact. energy: 1.459 local terms energy: -169.687791 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: -126.000 (S_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: 45 Temperature: 0.950000 Total energy: -697.946656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.946656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.946656 (E_RNA) where: Base-Base interactions energy: -406.994 where: short stacking energy: -157.789 Base-Backbone interact. energy: 1.431 local terms energy: -166.383759 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -691.264700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.264700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.264700 (E_RNA) where: Base-Base interactions energy: -399.404 where: short stacking energy: -160.058 Base-Backbone interact. energy: 1.351 local terms energy: -167.211294 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -702.016161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.016161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.016161 (E_RNA) where: Base-Base interactions energy: -409.848 where: short stacking energy: -157.834 Base-Backbone interact. energy: 2.742 local terms energy: -168.910374 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -697.798888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.798888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.798888 (E_RNA) where: Base-Base interactions energy: -405.194 where: short stacking energy: -153.857 Base-Backbone interact. energy: 1.423 local terms energy: -168.028131 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -679.574086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.574086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.574086 (E_RNA) where: Base-Base interactions energy: -390.173 where: short stacking energy: -154.222 Base-Backbone interact. energy: 1.370 local terms energy: -164.771004 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -687.103471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.103471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.103471 (E_RNA) where: Base-Base interactions energy: -395.736 where: short stacking energy: -150.575 Base-Backbone interact. energy: 1.420 local terms energy: -166.787340 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: -126.000 (S_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: 45 Temperature: 1.250000 Total energy: -695.039376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.039376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.039376 (E_RNA) where: Base-Base interactions energy: -404.062 where: short stacking energy: -155.840 Base-Backbone interact. energy: 0.797 local terms energy: -165.774026 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -669.833998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.833998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.833998 (E_RNA) where: Base-Base interactions energy: -381.816 where: short stacking energy: -141.860 Base-Backbone interact. energy: 1.320 local terms energy: -163.337234 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: -126.000 (S_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: 45 Temperature: 1.350000 Total energy: -682.132208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.132208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.932208 (E_RNA) where: Base-Base interactions energy: -397.165 where: short stacking energy: -157.303 Base-Backbone interact. energy: 1.428 local terms energy: -162.195523 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -9.600 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -702.752227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.752227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.552227 (E_RNA) where: Base-Base interactions energy: -407.376 where: short stacking energy: -159.911 Base-Backbone interact. energy: 1.207 local terms energy: -172.383414 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -705.361379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.361379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.361379 (E_RNA) where: Base-Base interactions energy: -411.767 where: short stacking energy: -158.410 Base-Backbone interact. energy: 1.447 local terms energy: -169.040859 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -702.826835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.826835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.826835 (E_RNA) where: Base-Base interactions energy: -411.323 where: short stacking energy: -156.407 Base-Backbone interact. energy: 1.235 local terms energy: -166.739042 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -690.466416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.466416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.466416 (E_RNA) where: Base-Base interactions energy: -400.730 where: short stacking energy: -159.528 Base-Backbone interact. energy: 1.200 local terms energy: -164.936138 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -10.744 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -693.129744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.129744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.129744 (E_RNA) where: Base-Base interactions energy: -404.379 where: short stacking energy: -152.439 Base-Backbone interact. energy: 0.781 local terms energy: -163.532482 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -679.642407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.642407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.642407 (E_RNA) where: Base-Base interactions energy: -392.028 where: short stacking energy: -145.418 Base-Backbone interact. energy: 1.579 local terms energy: -163.193544 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: -126.000 (S_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: 46 Temperature: 1.200000 Total energy: -674.547126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.547126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.547126 (E_RNA) where: Base-Base interactions energy: -388.656 where: short stacking energy: -149.518 Base-Backbone interact. energy: 1.420 local terms energy: -161.312076 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -678.364368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.364368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.364368 (E_RNA) where: Base-Base interactions energy: -391.523 where: short stacking energy: -141.058 Base-Backbone interact. energy: 1.279 local terms energy: -162.120257 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -682.433810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.433810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.433810 (E_RNA) where: Base-Base interactions energy: -396.032 where: short stacking energy: -152.325 Base-Backbone interact. energy: 1.230 local terms energy: -161.631232 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -674.549811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.549811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.549811 (E_RNA) where: Base-Base interactions energy: -384.653 where: short stacking energy: -147.864 Base-Backbone interact. energy: 1.392 local terms energy: -165.288857 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: -126.000 (S_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: 47 Temperature: 0.900000 Total energy: -700.193984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.193984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.193984 (E_RNA) where: Base-Base interactions energy: -407.759 where: short stacking energy: -161.951 Base-Backbone interact. energy: 1.466 local terms energy: -167.901222 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -699.597676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.597676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.597676 (E_RNA) where: Base-Base interactions energy: -406.240 where: short stacking energy: -160.225 Base-Backbone interact. energy: 1.459 local terms energy: -168.816966 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: -126.000 (S_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: 47 Temperature: 1.000000 Total energy: -697.088022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.088022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.088022 (E_RNA) where: Base-Base interactions energy: -403.290 where: short stacking energy: -153.821 Base-Backbone interact. energy: 1.454 local terms energy: -169.251569 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -685.280660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.280660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.280660 (E_RNA) where: Base-Base interactions energy: -393.841 where: short stacking energy: -155.174 Base-Backbone interact. energy: 1.852 local terms energy: -167.291560 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -688.005083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.005083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.005083 (E_RNA) where: Base-Base interactions energy: -396.672 where: short stacking energy: -155.580 Base-Backbone interact. energy: 1.258 local terms energy: -166.591738 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -684.583537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.583537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.583537 (E_RNA) where: Base-Base interactions energy: -401.009 where: short stacking energy: -154.090 Base-Backbone interact. energy: 1.431 local terms energy: -159.006242 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -677.854950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.854950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.854950 (E_RNA) where: Base-Base interactions energy: -391.785 where: short stacking energy: -148.561 Base-Backbone interact. energy: 1.418 local terms energy: -161.488086 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -687.933500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.933500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.933500 (E_RNA) where: Base-Base interactions energy: -398.020 where: short stacking energy: -148.260 Base-Backbone interact. energy: 1.364 local terms energy: -165.277734 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -686.721765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.721765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.721765 (E_RNA) where: Base-Base interactions energy: -397.070 where: short stacking energy: -148.213 Base-Backbone interact. energy: 1.505 local terms energy: -165.156613 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -674.436900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.436900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.436900 (E_RNA) where: Base-Base interactions energy: -388.039 where: short stacking energy: -151.287 Base-Backbone interact. energy: 1.652 local terms energy: -162.050559 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: -126.000 (S_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: 48 Temperature: 0.900000 Total energy: -701.264033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.264033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.264033 (E_RNA) where: Base-Base interactions energy: -414.718 where: short stacking energy: -157.988 Base-Backbone interact. energy: 1.452 local terms energy: -161.997499 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: -126.000 (S_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: 48 Temperature: 0.950000 Total energy: -699.278731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.278731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.278731 (E_RNA) where: Base-Base interactions energy: -408.214 where: short stacking energy: -158.037 Base-Backbone interact. energy: 1.472 local terms energy: -166.537026 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -696.518796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.518796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.518796 (E_RNA) where: Base-Base interactions energy: -405.129 where: short stacking energy: -156.024 Base-Backbone interact. energy: 1.211 local terms energy: -166.601267 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -688.150404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.150404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.150404 (E_RNA) where: Base-Base interactions energy: -397.808 where: short stacking energy: -155.499 Base-Backbone interact. energy: 1.437 local terms energy: -165.779290 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -693.124595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.124595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.124595 (E_RNA) where: Base-Base interactions energy: -402.785 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.296 local terms energy: -164.043944 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: -126.000 (S_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: 48 Temperature: 1.150000 Total energy: -675.155255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.155255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.155255 (E_RNA) where: Base-Base interactions energy: -387.630 where: short stacking energy: -152.354 Base-Backbone interact. energy: 1.975 local terms energy: -163.500628 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -687.797239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.797239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.797239 (E_RNA) where: Base-Base interactions energy: -399.598 where: short stacking energy: -150.180 Base-Backbone interact. energy: 1.456 local terms energy: -163.654876 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -677.210989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.210989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.210989 (E_RNA) where: Base-Base interactions energy: -394.761 where: short stacking energy: -149.707 Base-Backbone interact. energy: 1.504 local terms energy: -157.953827 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -9.897 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: -126.000 (S_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: 48 Temperature: 1.300000 Total energy: -681.814131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.814131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.814131 (E_RNA) where: Base-Base interactions energy: -393.778 where: short stacking energy: -158.067 Base-Backbone interact. energy: 1.433 local terms energy: -163.468908 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -685.226677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.226677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.226677 (E_RNA) where: Base-Base interactions energy: -399.825 where: short stacking energy: -151.340 Base-Backbone interact. energy: 1.325 local terms energy: -160.726909 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: -126.000 (S_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: 49 Temperature: 0.900000 Total energy: -703.590392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.590392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.590392 (E_RNA) where: Base-Base interactions energy: -405.340 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.238 local terms energy: -172.012674 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: -126.000 (S_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: 49 Temperature: 0.950000 Total energy: -700.206180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.206180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.206180 (E_RNA) where: Base-Base interactions energy: -403.689 where: short stacking energy: -157.354 Base-Backbone interact. energy: 1.051 local terms energy: -171.568726 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: -126.000 (S_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: 49 Temperature: 1.000000 Total energy: -694.036456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.036456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.036456 (E_RNA) where: Base-Base interactions energy: -402.265 where: short stacking energy: -154.221 Base-Backbone interact. energy: 1.451 local terms energy: -167.222468 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -692.299736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.299736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.299736 (E_RNA) where: Base-Base interactions energy: -402.099 where: short stacking energy: -159.532 Base-Backbone interact. energy: 1.420 local terms energy: -165.621012 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: -126.000 (S_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: 49 Temperature: 1.100000 Total energy: -688.474631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.474631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.474631 (E_RNA) where: Base-Base interactions energy: -402.022 where: short stacking energy: -153.680 Base-Backbone interact. energy: 1.416 local terms energy: -161.868361 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -693.259513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.259513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.259513 (E_RNA) where: Base-Base interactions energy: -402.684 where: short stacking energy: -156.869 Base-Backbone interact. energy: 1.443 local terms energy: -166.019100 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: -126.000 (S_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: 49 Temperature: 1.200000 Total energy: -679.801638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.801638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.801638 (E_RNA) where: Base-Base interactions energy: -392.366 where: short stacking energy: -153.305 Base-Backbone interact. energy: 1.364 local terms energy: -162.799543 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: -126.000 (S_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: 49 Temperature: 1.250000 Total energy: -686.910062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.910062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.910062 (E_RNA) where: Base-Base interactions energy: -395.549 where: short stacking energy: -157.327 Base-Backbone interact. energy: 1.124 local terms energy: -166.485008 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -680.125530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.125530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.125530 (E_RNA) where: Base-Base interactions energy: -399.361 where: short stacking energy: -152.098 Base-Backbone interact. energy: 1.483 local terms energy: -156.247642 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -681.461866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.461866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.461866 (E_RNA) where: Base-Base interactions energy: -394.888 where: short stacking energy: -153.933 Base-Backbone interact. energy: 1.395 local terms energy: -161.968396 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -699.842018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.842018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.842018 (E_RNA) where: Base-Base interactions energy: -403.219 where: short stacking energy: -160.517 Base-Backbone interact. energy: 1.447 local terms energy: -172.069675 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -703.529026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.529026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.529026 (E_RNA) where: Base-Base interactions energy: -408.780 where: short stacking energy: -158.436 Base-Backbone interact. energy: 0.123 local terms energy: -168.872129 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: -126.000 (S_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: 50 Temperature: 1.000000 Total energy: -702.572238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.572238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.572238 (E_RNA) where: Base-Base interactions energy: -408.423 where: short stacking energy: -149.964 Base-Backbone interact. energy: 1.367 local terms energy: -169.515984 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: -126.000 (S_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: 50 Temperature: 1.050000 Total energy: -696.803945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.803945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.803945 (E_RNA) where: Base-Base interactions energy: -407.141 where: short stacking energy: -154.697 Base-Backbone interact. energy: 1.455 local terms energy: -165.117992 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: -126.000 (S_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: 50 Temperature: 1.100000 Total energy: -700.536200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.536200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.536200 (E_RNA) where: Base-Base interactions energy: -408.692 where: short stacking energy: -156.850 Base-Backbone interact. energy: 1.462 local terms energy: -167.305776 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -691.905633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.905633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.905633 (E_RNA) where: Base-Base interactions energy: -400.726 where: short stacking energy: -155.241 Base-Backbone interact. energy: 1.489 local terms energy: -166.669038 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: -126.000 (S_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: 50 Temperature: 1.200000 Total energy: -688.544135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.544135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.544135 (E_RNA) where: Base-Base interactions energy: -398.805 where: short stacking energy: -152.187 Base-Backbone interact. energy: 1.420 local terms energy: -165.159014 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -11.439 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -684.638314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.638314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.638314 (E_RNA) where: Base-Base interactions energy: -391.974 where: short stacking energy: -142.388 Base-Backbone interact. energy: 1.249 local terms energy: -167.913876 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -676.994183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.994183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.994183 (E_RNA) where: Base-Base interactions energy: -388.286 where: short stacking energy: -155.396 Base-Backbone interact. energy: 1.387 local terms energy: -164.095508 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -686.663170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.663170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.663170 (E_RNA) where: Base-Base interactions energy: -391.994 where: short stacking energy: -147.528 Base-Backbone interact. energy: 1.417 local terms energy: -170.086418 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -698.012580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.012580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.012580 (E_RNA) where: Base-Base interactions energy: -401.449 where: short stacking energy: -157.538 Base-Backbone interact. energy: 1.420 local terms energy: -171.983930 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: -126.000 (S_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: 51 Temperature: 0.950000 Total energy: -703.898763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.898763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.898763 (E_RNA) where: Base-Base interactions energy: -413.396 where: short stacking energy: -152.702 Base-Backbone interact. energy: 1.355 local terms energy: -165.857128 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -702.008823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.008823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.008823 (E_RNA) where: Base-Base interactions energy: -404.644 where: short stacking energy: -157.103 Base-Backbone interact. energy: -0.019 local terms energy: -171.345516 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -692.156312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.156312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.156312 (E_RNA) where: Base-Base interactions energy: -405.114 where: short stacking energy: -156.985 Base-Backbone interact. energy: 1.444 local terms energy: -162.486116 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -10.784 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: -126.000 (S_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: 51 Temperature: 1.100000 Total energy: -698.709577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.709577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.709577 (E_RNA) where: Base-Base interactions energy: -407.977 where: short stacking energy: -152.983 Base-Backbone interact. energy: 1.228 local terms energy: -165.960482 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: -126.000 (S_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: 51 Temperature: 1.150000 Total energy: -691.148995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.148995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.148995 (E_RNA) where: Base-Base interactions energy: -398.417 where: short stacking energy: -154.936 Base-Backbone interact. energy: 1.359 local terms energy: -168.091594 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -682.804553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.804553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.804553 (E_RNA) where: Base-Base interactions energy: -399.453 where: short stacking energy: -148.396 Base-Backbone interact. energy: 1.467 local terms energy: -158.818765 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -9.823 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: -126.000 (S_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: 51 Temperature: 1.250000 Total energy: -685.914545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.914545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.914545 (E_RNA) where: Base-Base interactions energy: -394.367 where: short stacking energy: -152.596 Base-Backbone interact. energy: 2.474 local terms energy: -168.021534 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: -126.000 (S_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: 51 Temperature: 1.300000 Total energy: -682.897426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.897426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.897426 (E_RNA) where: Base-Base interactions energy: -389.734 where: short stacking energy: -147.301 Base-Backbone interact. energy: 1.377 local terms energy: -168.540736 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -668.448775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.448775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.448775 (E_RNA) where: Base-Base interactions energy: -387.673 where: short stacking energy: -147.337 Base-Backbone interact. energy: 1.108 local terms energy: -155.882972 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: -126.000 (S_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: 52 Temperature: 0.900000 Total energy: -700.094858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.094858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.094858 (E_RNA) where: Base-Base interactions energy: -403.349 where: short stacking energy: -159.281 Base-Backbone interact. energy: 1.462 local terms energy: -172.208108 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: -126.000 (S_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: 52 Temperature: 0.950000 Total energy: -694.363121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.363121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.363121 (E_RNA) where: Base-Base interactions energy: -399.370 where: short stacking energy: -155.524 Base-Backbone interact. energy: 1.096 local terms energy: -170.089338 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: -126.000 (S_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: 52 Temperature: 1.000000 Total energy: -694.411584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.411584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.411584 (E_RNA) where: Base-Base interactions energy: -406.777 where: short stacking energy: -150.018 Base-Backbone interact. energy: 1.268 local terms energy: -162.903019 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -700.591574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.591574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.591574 (E_RNA) where: Base-Base interactions energy: -404.154 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.032 local terms energy: -170.405277 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: -126.000 (S_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: 52 Temperature: 1.100000 Total energy: -696.173858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.173858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.173858 (E_RNA) where: Base-Base interactions energy: -402.163 where: short stacking energy: -151.060 Base-Backbone interact. energy: 1.421 local terms energy: -169.431590 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: -126.000 (S_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: -685.382877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.382877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.382877 (E_RNA) where: Base-Base interactions energy: -395.513 where: short stacking energy: -151.468 Base-Backbone interact. energy: 0.860 local terms energy: -164.730275 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: -126.000 (S_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: 52 Temperature: 1.200000 Total energy: -686.929076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.929076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.329076 (E_RNA) where: Base-Base interactions energy: -399.387 where: short stacking energy: -150.625 Base-Backbone interact. energy: 1.532 local terms energy: -168.474216 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -683.756798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.756798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.556798 (E_RNA) where: Base-Base interactions energy: -400.669 where: short stacking energy: -153.126 Base-Backbone interact. energy: 1.470 local terms energy: -160.358358 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -666.115910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.115910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.115910 (E_RNA) where: Base-Base interactions energy: -380.667 where: short stacking energy: -144.615 Base-Backbone interact. energy: 1.230 local terms energy: -160.678826 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: -126.000 (S_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: 52 Temperature: 1.350000 Total energy: -667.224557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.224557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.224557 (E_RNA) where: Base-Base interactions energy: -381.145 where: short stacking energy: -144.258 Base-Backbone interact. energy: 1.037 local terms energy: -161.116642 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -11.401 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: -126.000 (S_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: 53 Temperature: 0.900000 Total energy: -700.120794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.120794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.120794 (E_RNA) where: Base-Base interactions energy: -405.363 where: short stacking energy: -160.050 Base-Backbone interact. energy: 1.450 local terms energy: -170.208485 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -702.333939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.333939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.133939 (E_RNA) where: Base-Base interactions energy: -406.445 where: short stacking energy: -160.877 Base-Backbone interact. energy: 0.597 local terms energy: -172.286384 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -691.811449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.811449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.811449 (E_RNA) where: Base-Base interactions energy: -395.195 where: short stacking energy: -155.006 Base-Backbone interact. energy: 1.126 local terms energy: -171.742703 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -698.674223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.674223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.674223 (E_RNA) where: Base-Base interactions energy: -402.193 where: short stacking energy: -158.645 Base-Backbone interact. energy: 1.419 local terms energy: -171.900417 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: -126.000 (S_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: 53 Temperature: 1.100000 Total energy: -695.805257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.805257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.805257 (E_RNA) where: Base-Base interactions energy: -401.450 where: short stacking energy: -158.013 Base-Backbone interact. energy: 0.669 local terms energy: -169.024474 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: -126.000 (S_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: 53 Temperature: 1.150000 Total energy: -683.217782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.217782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.017782 (E_RNA) where: Base-Base interactions energy: -399.745 where: short stacking energy: -152.308 Base-Backbone interact. energy: 1.438 local terms energy: -160.711001 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -684.453334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.453334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.453334 (E_RNA) where: Base-Base interactions energy: -400.812 where: short stacking energy: -149.695 Base-Backbone interact. energy: 1.097 local terms energy: -158.738091 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: -126.000 (S_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: 53 Temperature: 1.250000 Total energy: -681.417410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.417410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.217410 (E_RNA) where: Base-Base interactions energy: -398.876 where: short stacking energy: -157.049 Base-Backbone interact. energy: 3.368 local terms energy: -161.709629 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -10.496 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -680.099609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.099609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.099609 (E_RNA) where: Base-Base interactions energy: -389.384 where: short stacking energy: -156.903 Base-Backbone interact. energy: 1.467 local terms energy: -166.182157 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: -126.000 (S_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: 53 Temperature: 1.350000 Total energy: -674.028027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.028027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.028027 (E_RNA) where: Base-Base interactions energy: -388.337 where: short stacking energy: -147.270 Base-Backbone interact. energy: 1.392 local terms energy: -161.082361 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: -126.000 (S_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: 54 Temperature: 0.900000 Total energy: -693.365320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.365320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.365320 (E_RNA) where: Base-Base interactions energy: -397.583 where: short stacking energy: -155.643 Base-Backbone interact. energy: 0.738 local terms energy: -170.520770 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: -126.000 (S_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: 54 Temperature: 0.950000 Total energy: -698.555268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.555268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.355268 (E_RNA) where: Base-Base interactions energy: -405.303 where: short stacking energy: -160.149 Base-Backbone interact. energy: 1.457 local terms energy: -170.509258 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -693.516917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.516917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.516917 (E_RNA) where: Base-Base interactions energy: -401.545 where: short stacking energy: -149.670 Base-Backbone interact. energy: 1.448 local terms energy: -167.419702 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -691.016253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.016253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.016253 (E_RNA) where: Base-Base interactions energy: -401.121 where: short stacking energy: -152.915 Base-Backbone interact. energy: 1.442 local terms energy: -165.336979 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: -126.000 (S_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: 54 Temperature: 1.100000 Total energy: -694.326876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.326876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.326876 (E_RNA) where: Base-Base interactions energy: -403.863 where: short stacking energy: -155.839 Base-Backbone interact. energy: 0.965 local terms energy: -165.428938 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: -126.000 (S_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: 54 Temperature: 1.150000 Total energy: -675.224145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.224145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.224145 (E_RNA) where: Base-Base interactions energy: -392.134 where: short stacking energy: -149.797 Base-Backbone interact. energy: 1.462 local terms energy: -158.552439 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: -126.000 (S_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: 54 Temperature: 1.200000 Total energy: -687.684538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.684538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.684538 (E_RNA) where: Base-Base interactions energy: -398.394 where: short stacking energy: -154.389 Base-Backbone interact. energy: 1.465 local terms energy: -164.754806 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: -126.000 (S_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: 54 Temperature: 1.250000 Total energy: -677.130333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.130333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.130333 (E_RNA) where: Base-Base interactions energy: -394.700 where: short stacking energy: -155.300 Base-Backbone interact. energy: 1.395 local terms energy: -157.826174 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -685.097151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.097151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.097151 (E_RNA) where: Base-Base interactions energy: -393.762 where: short stacking energy: -153.802 Base-Backbone interact. energy: 0.513 local terms energy: -165.848381 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: -126.000 (S_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: 54 Temperature: 1.350000 Total energy: -677.387747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.387747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.387747 (E_RNA) where: Base-Base interactions energy: -393.025 where: short stacking energy: -148.009 Base-Backbone interact. energy: 1.380 local terms energy: -159.743009 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: -126.000 (S_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: 55 Temperature: 0.900000 Total energy: -701.707585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.707585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.707585 (E_RNA) where: Base-Base interactions energy: -410.964 where: short stacking energy: -159.082 Base-Backbone interact. energy: 1.445 local terms energy: -166.188127 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -706.551590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.551590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.551590 (E_RNA) where: Base-Base interactions energy: -418.228 where: short stacking energy: -156.782 Base-Backbone interact. energy: 1.184 local terms energy: -163.507787 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -697.075193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.075193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.075193 (E_RNA) where: Base-Base interactions energy: -406.117 where: short stacking energy: -157.802 Base-Backbone interact. energy: 1.382 local terms energy: -166.340796 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: -126.000 (S_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: 55 Temperature: 1.050000 Total energy: -694.575046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.575046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.575046 (E_RNA) where: Base-Base interactions energy: -403.412 where: short stacking energy: -151.909 Base-Backbone interact. energy: 0.819 local terms energy: -165.982183 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -688.841571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.841571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.841571 (E_RNA) where: Base-Base interactions energy: -398.612 where: short stacking energy: -149.356 Base-Backbone interact. energy: 1.197 local terms energy: -165.426465 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -699.588988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.588988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.588988 (E_RNA) where: Base-Base interactions energy: -408.989 where: short stacking energy: -157.450 Base-Backbone interact. energy: 1.456 local terms energy: -166.056409 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: -126.000 (S_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: 55 Temperature: 1.200000 Total energy: -678.284322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.284322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.284322 (E_RNA) where: Base-Base interactions energy: -389.394 where: short stacking energy: -147.821 Base-Backbone interact. energy: 1.434 local terms energy: -164.324926 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -687.341860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.341860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.341860 (E_RNA) where: Base-Base interactions energy: -398.279 where: short stacking energy: -156.291 Base-Backbone interact. energy: 2.012 local terms energy: -165.074671 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -677.269600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.269600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.269600 (E_RNA) where: Base-Base interactions energy: -386.726 where: short stacking energy: -146.380 Base-Backbone interact. energy: 1.413 local terms energy: -165.956888 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: -126.000 (S_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: 55 Temperature: 1.350000 Total energy: -684.344088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.344088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.344088 (E_RNA) where: Base-Base interactions energy: -392.872 where: short stacking energy: -151.420 Base-Backbone interact. energy: 0.321 local terms energy: -165.792764 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -713.495600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.495600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.495600 (E_RNA) where: Base-Base interactions energy: -418.914 where: short stacking energy: -156.517 Base-Backbone interact. energy: 1.448 local terms energy: -170.029109 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -701.877110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.877110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.877110 (E_RNA) where: Base-Base interactions energy: -406.109 where: short stacking energy: -157.615 Base-Backbone interact. energy: 1.433 local terms energy: -171.200757 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -698.495149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.495149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.495149 (E_RNA) where: Base-Base interactions energy: -403.910 where: short stacking energy: -155.304 Base-Backbone interact. energy: 1.630 local terms energy: -170.215839 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: -126.000 (S_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: 56 Temperature: 1.050000 Total energy: -691.582267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.582267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.582267 (E_RNA) where: Base-Base interactions energy: -401.114 where: short stacking energy: -147.319 Base-Backbone interact. energy: 1.338 local terms energy: -165.806601 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -690.008130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.008130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.008130 (E_RNA) where: Base-Base interactions energy: -397.925 where: short stacking energy: -151.090 Base-Backbone interact. energy: 1.275 local terms energy: -167.358522 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -694.720072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.720072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.720072 (E_RNA) where: Base-Base interactions energy: -402.566 where: short stacking energy: -158.533 Base-Backbone interact. energy: 1.335 local terms energy: -167.489718 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -691.025996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.025996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.025996 (E_RNA) where: Base-Base interactions energy: -395.938 where: short stacking energy: -155.589 Base-Backbone interact. energy: 1.059 local terms energy: -170.146322 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: -126.000 (S_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: 56 Temperature: 1.250000 Total energy: -677.803366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.803366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.803366 (E_RNA) where: Base-Base interactions energy: -391.125 where: short stacking energy: -153.261 Base-Backbone interact. energy: 1.395 local terms energy: -162.073099 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: -126.000 (S_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: 56 Temperature: 1.300000 Total energy: -677.179606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.179606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.179606 (E_RNA) where: Base-Base interactions energy: -392.185 where: short stacking energy: -147.223 Base-Backbone interact. energy: 1.401 local terms energy: -160.395771 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -676.966262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.966262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.966262 (E_RNA) where: Base-Base interactions energy: -392.238 where: short stacking energy: -156.879 Base-Backbone interact. energy: 1.433 local terms energy: -160.161473 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -9.289 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -714.403887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.403887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.403887 (E_RNA) where: Base-Base interactions energy: -419.306 where: short stacking energy: -155.519 Base-Backbone interact. energy: 1.407 local terms energy: -170.505377 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: -126.000 (S_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: 57 Temperature: 0.950000 Total energy: -697.092335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.092335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.092335 (E_RNA) where: Base-Base interactions energy: -405.406 where: short stacking energy: -153.732 Base-Backbone interact. energy: 0.822 local terms energy: -166.508527 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -696.321970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.321970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.321970 (E_RNA) where: Base-Base interactions energy: -405.140 where: short stacking energy: -157.532 Base-Backbone interact. energy: 1.472 local terms energy: -166.653770 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -703.738719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.738719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.738719 (E_RNA) where: Base-Base interactions energy: -414.249 where: short stacking energy: -153.082 Base-Backbone interact. energy: 1.342 local terms energy: -164.831193 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -11.594 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: -126.000 (S_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: 57 Temperature: 1.100000 Total energy: -692.703188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.703188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.703188 (E_RNA) where: Base-Base interactions energy: -404.568 where: short stacking energy: -160.027 Base-Backbone interact. energy: 1.433 local terms energy: -163.567839 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -688.492488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.492488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.492488 (E_RNA) where: Base-Base interactions energy: -400.353 where: short stacking energy: -152.611 Base-Backbone interact. energy: 1.420 local terms energy: -163.559447 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -684.877496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.877496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.877496 (E_RNA) where: Base-Base interactions energy: -397.674 where: short stacking energy: -154.779 Base-Backbone interact. energy: 1.408 local terms energy: -162.611421 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -11.076 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: -126.000 (S_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: 57 Temperature: 1.250000 Total energy: -684.572262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.572262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.572262 (E_RNA) where: Base-Base interactions energy: -393.714 where: short stacking energy: -147.927 Base-Backbone interact. energy: 0.899 local terms energy: -165.756790 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -690.297527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.297527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.297527 (E_RNA) where: Base-Base interactions energy: -401.741 where: short stacking energy: -158.188 Base-Backbone interact. energy: 1.300 local terms energy: -163.857090 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -12.012 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -678.828979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.828979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.828979 (E_RNA) where: Base-Base interactions energy: -390.957 where: short stacking energy: -150.452 Base-Backbone interact. energy: 1.376 local terms energy: -163.248159 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: -126.000 (S_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: 58 Temperature: 0.900000 Total energy: -698.249154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.249154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.249154 (E_RNA) where: Base-Base interactions energy: -405.068 where: short stacking energy: -157.055 Base-Backbone interact. energy: 1.431 local terms energy: -168.612470 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -712.071103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.071103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.071103 (E_RNA) where: Base-Base interactions energy: -419.379 where: short stacking energy: -155.955 Base-Backbone interact. energy: 0.709 local terms energy: -167.401101 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -711.685668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.685668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.685668 (E_RNA) where: Base-Base interactions energy: -421.281 where: short stacking energy: -151.537 Base-Backbone interact. energy: 2.509 local terms energy: -166.913988 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: -126.000 (S_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: 58 Temperature: 1.050000 Total energy: -692.778360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.778360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.778360 (E_RNA) where: Base-Base interactions energy: -402.890 where: short stacking energy: -155.575 Base-Backbone interact. energy: 1.944 local terms energy: -165.832606 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: -126.000 (S_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: 58 Temperature: 1.100000 Total energy: -682.485470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.485470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.485470 (E_RNA) where: Base-Base interactions energy: -395.713 where: short stacking energy: -145.685 Base-Backbone interact. energy: 1.738 local terms energy: -162.510288 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -682.629329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.629329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.629329 (E_RNA) where: Base-Base interactions energy: -397.024 where: short stacking energy: -142.672 Base-Backbone interact. energy: 1.315 local terms energy: -160.920503 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: -126.000 (S_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: 58 Temperature: 1.200000 Total energy: -681.866258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.866258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.866258 (E_RNA) where: Base-Base interactions energy: -399.718 where: short stacking energy: -151.214 Base-Backbone interact. energy: 2.117 local terms energy: -158.265008 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: -126.000 (S_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: 58 Temperature: 1.250000 Total energy: -693.959127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.959127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.959127 (E_RNA) where: Base-Base interactions energy: -400.926 where: short stacking energy: -152.685 Base-Backbone interact. energy: 1.505 local terms energy: -168.538662 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -693.136922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.136922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.136922 (E_RNA) where: Base-Base interactions energy: -401.307 where: short stacking energy: -155.594 Base-Backbone interact. energy: 1.077 local terms energy: -166.907059 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: -126.000 (S_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: 58 Temperature: 1.350000 Total energy: -680.730778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.730778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.730778 (E_RNA) where: Base-Base interactions energy: -394.604 where: short stacking energy: -149.169 Base-Backbone interact. energy: 1.446 local terms energy: -161.572100 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: -126.000 (S_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: 59 Temperature: 0.900000 Total energy: -701.118957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.118957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.118957 (E_RNA) where: Base-Base interactions energy: -405.126 where: short stacking energy: -156.362 Base-Backbone interact. energy: -0.133 local terms energy: -169.859386 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -703.315599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.315599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.315599 (E_RNA) where: Base-Base interactions energy: -410.637 where: short stacking energy: -153.315 Base-Backbone interact. energy: 1.420 local terms energy: -168.098772 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -707.616597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.616597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.616597 (E_RNA) where: Base-Base interactions energy: -410.337 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.330 local terms energy: -170.949027 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -688.033865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.033865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.033865 (E_RNA) where: Base-Base interactions energy: -400.303 where: short stacking energy: -153.431 Base-Backbone interact. energy: 1.357 local terms energy: -163.088513 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: -126.000 (S_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: 59 Temperature: 1.100000 Total energy: -698.616115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.616115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.616115 (E_RNA) where: Base-Base interactions energy: -402.124 where: short stacking energy: -157.736 Base-Backbone interact. energy: 1.456 local terms energy: -171.948306 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: -126.000 (S_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: 59 Temperature: 1.150000 Total energy: -693.082099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.082099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.082099 (E_RNA) where: Base-Base interactions energy: -401.762 where: short stacking energy: -158.202 Base-Backbone interact. energy: 1.452 local terms energy: -166.772566 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -693.842954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.842954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.842954 (E_RNA) where: Base-Base interactions energy: -405.458 where: short stacking energy: -151.138 Base-Backbone interact. energy: 1.223 local terms energy: -163.608189 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: -126.000 (S_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: 59 Temperature: 1.250000 Total energy: -675.395698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.395698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.395698 (E_RNA) where: Base-Base interactions energy: -391.290 where: short stacking energy: -153.057 Base-Backbone interact. energy: 1.422 local terms energy: -159.528091 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: -126.000 (S_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: 59 Temperature: 1.300000 Total energy: -680.744060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.744060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.744060 (E_RNA) where: Base-Base interactions energy: -393.909 where: short stacking energy: -154.301 Base-Backbone interact. energy: 1.279 local terms energy: -162.114320 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: -126.000 (S_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: 59 Temperature: 1.350000 Total energy: -683.373304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.373304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.173304 (E_RNA) where: Base-Base interactions energy: -396.978 where: short stacking energy: -147.443 Base-Backbone interact. energy: 1.299 local terms energy: -163.495059 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -700.819474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.819474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.819474 (E_RNA) where: Base-Base interactions energy: -410.622 where: short stacking energy: -157.526 Base-Backbone interact. energy: 1.382 local terms energy: -165.579782 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -706.452718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.452718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.452718 (E_RNA) where: Base-Base interactions energy: -415.732 where: short stacking energy: -157.205 Base-Backbone interact. energy: 2.402 local terms energy: -167.122645 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: -126.000 (S_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: -699.376719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.376719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.376719 (E_RNA) where: Base-Base interactions energy: -403.816 where: short stacking energy: -160.629 Base-Backbone interact. energy: 1.120 local terms energy: -170.681070 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -690.600791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.600791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.600791 (E_RNA) where: Base-Base interactions energy: -402.197 where: short stacking energy: -155.512 Base-Backbone interact. energy: 2.478 local terms energy: -164.881806 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -691.228555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.228555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.228555 (E_RNA) where: Base-Base interactions energy: -397.466 where: short stacking energy: -155.478 Base-Backbone interact. energy: 0.614 local terms energy: -168.376965 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -687.820069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.820069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.820069 (E_RNA) where: Base-Base interactions energy: -395.485 where: short stacking energy: -155.120 Base-Backbone interact. energy: 0.916 local terms energy: -167.251050 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: -126.000 (S_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: 60 Temperature: 1.200000 Total energy: -687.701367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.701367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.701367 (E_RNA) where: Base-Base interactions energy: -395.064 where: short stacking energy: -157.763 Base-Backbone interact. energy: 2.742 local terms energy: -169.379769 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -674.950305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.950305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.950305 (E_RNA) where: Base-Base interactions energy: -385.659 where: short stacking energy: -145.561 Base-Backbone interact. energy: 0.109 local terms energy: -163.400045 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -691.674345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.674345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.674345 (E_RNA) where: Base-Base interactions energy: -408.194 where: short stacking energy: -157.218 Base-Backbone interact. energy: 1.117 local terms energy: -158.597971 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: -126.000 (S_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: 60 Temperature: 1.350000 Total energy: -674.974460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.974460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.974460 (E_RNA) where: Base-Base interactions energy: -390.390 where: short stacking energy: -152.395 Base-Backbone interact. energy: 0.831 local terms energy: -159.415122 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: -126.000 (S_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: 61 Temperature: 0.900000 Total energy: -703.440211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.440211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.440211 (E_RNA) where: Base-Base interactions energy: -410.970 where: short stacking energy: -159.514 Base-Backbone interact. energy: 0.547 local terms energy: -167.016892 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: -126.000 (S_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: -704.288917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.288917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.288917 (E_RNA) where: Base-Base interactions energy: -410.391 where: short stacking energy: -156.425 Base-Backbone interact. energy: 1.435 local terms energy: -169.332507 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -703.280685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.280685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.280685 (E_RNA) where: Base-Base interactions energy: -415.134 where: short stacking energy: -152.924 Base-Backbone interact. energy: 1.409 local terms energy: -163.555651 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -695.110852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.110852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.110852 (E_RNA) where: Base-Base interactions energy: -406.012 where: short stacking energy: -151.646 Base-Backbone interact. energy: 1.454 local terms energy: -164.553576 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -695.887238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.887238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.687238 (E_RNA) where: Base-Base interactions energy: -402.427 where: short stacking energy: -157.602 Base-Backbone interact. energy: 1.428 local terms energy: -170.687824 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -689.403593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.403593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.403593 (E_RNA) where: Base-Base interactions energy: -405.578 where: short stacking energy: -158.595 Base-Backbone interact. energy: 1.244 local terms energy: -159.070266 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: -126.000 (S_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: 61 Temperature: 1.200000 Total energy: -691.202995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.202995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.202995 (E_RNA) where: Base-Base interactions energy: -393.638 where: short stacking energy: -154.529 Base-Backbone interact. energy: 1.068 local terms energy: -172.633244 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -682.506529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.506529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.506529 (E_RNA) where: Base-Base interactions energy: -398.798 where: short stacking energy: -155.100 Base-Backbone interact. energy: 1.440 local terms energy: -159.148692 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -671.915340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.915340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.915340 (E_RNA) where: Base-Base interactions energy: -385.204 where: short stacking energy: -144.895 Base-Backbone interact. energy: 2.008 local terms energy: -162.719153 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: -126.000 (S_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: 61 Temperature: 1.350000 Total energy: -683.310835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.310835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.310835 (E_RNA) where: Base-Base interactions energy: -389.896 where: short stacking energy: -156.535 Base-Backbone interact. energy: 1.459 local terms energy: -168.873930 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: -126.000 (S_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: 62 Temperature: 0.900000 Total energy: -701.541709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.541709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.541709 (E_RNA) where: Base-Base interactions energy: -405.194 where: short stacking energy: -153.987 Base-Backbone interact. energy: 0.818 local terms energy: -171.165776 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: -126.000 (S_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: 62 Temperature: 0.950000 Total energy: -700.047825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.047825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.047825 (E_RNA) where: Base-Base interactions energy: -408.066 where: short stacking energy: -155.624 Base-Backbone interact. energy: 1.385 local terms energy: -167.366730 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -698.801584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.801584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.801584 (E_RNA) where: Base-Base interactions energy: -412.620 where: short stacking energy: -152.320 Base-Backbone interact. energy: 1.831 local terms energy: -162.013435 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -696.716724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.716724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.716724 (E_RNA) where: Base-Base interactions energy: -404.477 where: short stacking energy: -144.711 Base-Backbone interact. energy: 1.040 local terms energy: -167.280110 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -688.986672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.986672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.986672 (E_RNA) where: Base-Base interactions energy: -397.774 where: short stacking energy: -159.892 Base-Backbone interact. energy: 1.432 local terms energy: -166.644346 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: -126.000 (S_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: 62 Temperature: 1.150000 Total energy: -688.241251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.241251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.241251 (E_RNA) where: Base-Base interactions energy: -398.805 where: short stacking energy: -153.610 Base-Backbone interact. energy: 1.012 local terms energy: -164.447898 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -688.587246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.587246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.587246 (E_RNA) where: Base-Base interactions energy: -402.086 where: short stacking energy: -148.829 Base-Backbone interact. energy: 0.751 local terms energy: -161.251800 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: -126.000 (S_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: 62 Temperature: 1.250000 Total energy: -682.354208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.354208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.354208 (E_RNA) where: Base-Base interactions energy: -392.438 where: short stacking energy: -152.240 Base-Backbone interact. energy: 1.322 local terms energy: -165.238423 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: -126.000 (S_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: 62 Temperature: 1.300000 Total energy: -681.948789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.948789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.948789 (E_RNA) where: Base-Base interactions energy: -392.864 where: short stacking energy: -157.538 Base-Backbone interact. energy: 1.452 local terms energy: -164.536324 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -12.099 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: -126.000 (S_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: 62 Temperature: 1.350000 Total energy: -677.417205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.417205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.417205 (E_RNA) where: Base-Base interactions energy: -392.028 where: short stacking energy: -148.733 Base-Backbone interact. energy: 1.465 local terms energy: -160.854658 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: -126.000 (S_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: 63 Temperature: 0.900000 Total energy: -702.777829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.777829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.777829 (E_RNA) where: Base-Base interactions energy: -413.076 where: short stacking energy: -157.747 Base-Backbone interact. energy: 0.518 local terms energy: -164.219809 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -708.397155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.397155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.397155 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -154.548 Base-Backbone interact. energy: 1.799 local terms energy: -160.651717 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: -126.000 (S_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: 63 Temperature: 1.000000 Total energy: -707.877586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.877586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.877586 (E_RNA) where: Base-Base interactions energy: -414.028 where: short stacking energy: -154.473 Base-Backbone interact. energy: 0.365 local terms energy: -168.214782 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: -126.000 (S_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: 63 Temperature: 1.050000 Total energy: -693.376614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.376614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.376614 (E_RNA) where: Base-Base interactions energy: -402.939 where: short stacking energy: -159.192 Base-Backbone interact. energy: 1.450 local terms energy: -165.887149 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -687.339663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.339663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.339663 (E_RNA) where: Base-Base interactions energy: -395.793 where: short stacking energy: -154.892 Base-Backbone interact. energy: 1.465 local terms energy: -167.011584 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -693.761915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.761915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.761915 (E_RNA) where: Base-Base interactions energy: -403.145 where: short stacking energy: -155.221 Base-Backbone interact. energy: 0.268 local terms energy: -164.885128 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -695.194736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.194736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.994736 (E_RNA) where: Base-Base interactions energy: -402.346 where: short stacking energy: -160.277 Base-Backbone interact. energy: 1.424 local terms energy: -170.072773 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -680.182901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.182901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.182901 (E_RNA) where: Base-Base interactions energy: -393.849 where: short stacking energy: -148.083 Base-Backbone interact. energy: 0.996 local terms energy: -161.329821 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -12.770 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -682.002619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.002619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.002619 (E_RNA) where: Base-Base interactions energy: -390.162 where: short stacking energy: -149.509 Base-Backbone interact. energy: 1.563 local terms energy: -167.403920 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: -126.000 (S_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: 63 Temperature: 1.350000 Total energy: -676.192101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.192101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.192101 (E_RNA) where: Base-Base interactions energy: -391.877 where: short stacking energy: -142.715 Base-Backbone interact. energy: 1.364 local terms energy: -159.678437 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -702.954650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.954650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.954650 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -153.824 Base-Backbone interact. energy: 1.041 local terms energy: -159.210584 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: -126.000 (S_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: 64 Temperature: 0.950000 Total energy: -702.669763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.669763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.669763 (E_RNA) where: Base-Base interactions energy: -408.115 where: short stacking energy: -158.002 Base-Backbone interact. energy: -0.822 local terms energy: -167.733041 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: -126.000 (S_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: 64 Temperature: 1.000000 Total energy: -705.808473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.808473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.808473 (E_RNA) where: Base-Base interactions energy: -413.309 where: short stacking energy: -152.901 Base-Backbone interact. energy: 1.439 local terms energy: -167.938790 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: -126.000 (S_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: 64 Temperature: 1.050000 Total energy: -687.346219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.346219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.346219 (E_RNA) where: Base-Base interactions energy: -400.669 where: short stacking energy: -153.249 Base-Backbone interact. energy: 1.398 local terms energy: -162.074793 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -9.838 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -703.224379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.224379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.224379 (E_RNA) where: Base-Base interactions energy: -408.480 where: short stacking energy: -157.815 Base-Backbone interact. energy: 0.843 local terms energy: -169.586602 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -12.848 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -685.384793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.384793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.384793 (E_RNA) where: Base-Base interactions energy: -396.593 where: short stacking energy: -155.558 Base-Backbone interact. energy: 2.137 local terms energy: -164.928777 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: -126.000 (S_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: 64 Temperature: 1.200000 Total energy: -691.004552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.004552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.004552 (E_RNA) where: Base-Base interactions energy: -394.427 where: short stacking energy: -155.055 Base-Backbone interact. energy: 1.422 local terms energy: -171.999544 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: -126.000 (S_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: 64 Temperature: 1.250000 Total energy: -682.433265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.433265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.433265 (E_RNA) where: Base-Base interactions energy: -398.599 where: short stacking energy: -148.853 Base-Backbone interact. energy: 1.147 local terms energy: -158.981468 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -679.828212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.828212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.828212 (E_RNA) where: Base-Base interactions energy: -393.979 where: short stacking energy: -153.559 Base-Backbone interact. energy: 1.435 local terms energy: -161.284474 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: -126.000 (S_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: 64 Temperature: 1.350000 Total energy: -670.771282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.771282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.771282 (E_RNA) where: Base-Base interactions energy: -386.734 where: short stacking energy: -147.589 Base-Backbone interact. energy: 1.349 local terms energy: -159.385973 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -703.370133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.370133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.370133 (E_RNA) where: Base-Base interactions energy: -419.249 where: short stacking energy: -153.649 Base-Backbone interact. energy: 2.568 local terms energy: -160.689577 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: -126.000 (S_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: 65 Temperature: 0.950000 Total energy: -713.763665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.763665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.763665 (E_RNA) where: Base-Base interactions energy: -425.561 where: short stacking energy: -155.646 Base-Backbone interact. energy: 2.004 local terms energy: -164.206147 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -703.877470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.877470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.877470 (E_RNA) where: Base-Base interactions energy: -409.388 where: short stacking energy: -158.649 Base-Backbone interact. energy: 1.921 local terms energy: -170.410049 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -702.946414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.946414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.946414 (E_RNA) where: Base-Base interactions energy: -404.950 where: short stacking energy: -159.373 Base-Backbone interact. energy: 0.537 local terms energy: -172.533024 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -685.326889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.326889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.326889 (E_RNA) where: Base-Base interactions energy: -396.604 where: short stacking energy: -150.443 Base-Backbone interact. energy: 1.421 local terms energy: -164.143957 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: -126.000 (S_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: 65 Temperature: 1.150000 Total energy: -682.011153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.011153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.011153 (E_RNA) where: Base-Base interactions energy: -394.372 where: short stacking energy: -148.670 Base-Backbone interact. energy: 1.559 local terms energy: -163.197605 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -678.986676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.986676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.986676 (E_RNA) where: Base-Base interactions energy: -391.935 where: short stacking energy: -152.473 Base-Backbone interact. energy: 2.202 local terms energy: -163.253689 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -681.000051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.000051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.000051 (E_RNA) where: Base-Base interactions energy: -392.553 where: short stacking energy: -151.536 Base-Backbone interact. energy: 1.420 local terms energy: -163.866666 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: -126.000 (S_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: 65 Temperature: 1.300000 Total energy: -677.513012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.513012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.513012 (E_RNA) where: Base-Base interactions energy: -386.218 where: short stacking energy: -150.015 Base-Backbone interact. energy: 1.419 local terms energy: -166.713210 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: -126.000 (S_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: 65 Temperature: 1.350000 Total energy: -676.238088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.238088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.238088 (E_RNA) where: Base-Base interactions energy: -391.244 where: short stacking energy: -145.915 Base-Backbone interact. energy: 1.412 local terms energy: -160.405549 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -10.041 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: -126.000 (S_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: 66 Temperature: 0.900000 Total energy: -709.347810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.347810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.347810 (E_RNA) where: Base-Base interactions energy: -419.380 where: short stacking energy: -152.855 Base-Backbone interact. energy: 2.139 local terms energy: -166.106727 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -699.538296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.538296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.538296 (E_RNA) where: Base-Base interactions energy: -411.191 where: short stacking energy: -150.966 Base-Backbone interact. energy: 1.258 local terms energy: -163.605034 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -701.677655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.677655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.677655 (E_RNA) where: Base-Base interactions energy: -405.172 where: short stacking energy: -155.524 Base-Backbone interact. energy: 0.556 local terms energy: -171.061010 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -693.615318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.615318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.615318 (E_RNA) where: Base-Base interactions energy: -401.171 where: short stacking energy: -157.514 Base-Backbone interact. energy: 1.436 local terms energy: -167.880180 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: -126.000 (S_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: 66 Temperature: 1.100000 Total energy: -685.074442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.074442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.074442 (E_RNA) where: Base-Base interactions energy: -393.364 where: short stacking energy: -149.757 Base-Backbone interact. energy: 1.391 local terms energy: -167.101131 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -685.659777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.659777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.659777 (E_RNA) where: Base-Base interactions energy: -398.984 where: short stacking energy: -152.490 Base-Backbone interact. energy: 2.041 local terms energy: -162.716731 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -682.920141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.920141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.920141 (E_RNA) where: Base-Base interactions energy: -398.068 where: short stacking energy: -156.534 Base-Backbone interact. energy: 1.428 local terms energy: -160.280516 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -683.402020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.402020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.402020 (E_RNA) where: Base-Base interactions energy: -396.963 where: short stacking energy: -149.053 Base-Backbone interact. energy: 1.570 local terms energy: -162.008703 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -694.573424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.573424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.573424 (E_RNA) where: Base-Base interactions energy: -402.242 where: short stacking energy: -155.409 Base-Backbone interact. energy: 1.427 local terms energy: -167.758939 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -686.925441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.925441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.925441 (E_RNA) where: Base-Base interactions energy: -398.489 where: short stacking energy: -155.433 Base-Backbone interact. energy: 0.790 local terms energy: -163.226463 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: -126.000 (S_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: 67 Temperature: 0.900000 Total energy: -711.726148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.726148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.726148 (E_RNA) where: Base-Base interactions energy: -421.686 where: short stacking energy: -154.503 Base-Backbone interact. energy: 1.806 local terms energy: -165.846508 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -705.269439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.269439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.269439 (E_RNA) where: Base-Base interactions energy: -412.196 where: short stacking energy: -158.220 Base-Backbone interact. energy: 1.090 local terms energy: -168.163467 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -702.961707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.961707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.961707 (E_RNA) where: Base-Base interactions energy: -417.721 where: short stacking energy: -154.418 Base-Backbone interact. energy: 3.464 local terms energy: -162.704700 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: -126.000 (S_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: 67 Temperature: 1.050000 Total energy: -693.743436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.743436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.743436 (E_RNA) where: Base-Base interactions energy: -405.945 where: short stacking energy: -157.674 Base-Backbone interact. energy: 2.972 local terms energy: -164.770395 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -696.850314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.850314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.850314 (E_RNA) where: Base-Base interactions energy: -405.845 where: short stacking energy: -157.566 Base-Backbone interact. energy: 1.394 local terms energy: -166.399508 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -684.406623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.406623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.406623 (E_RNA) where: Base-Base interactions energy: -396.180 where: short stacking energy: -152.647 Base-Backbone interact. energy: 1.449 local terms energy: -163.675606 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -685.812998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.812998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.812998 (E_RNA) where: Base-Base interactions energy: -396.371 where: short stacking energy: -151.133 Base-Backbone interact. energy: 0.670 local terms energy: -164.111819 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -684.724148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.724148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.724148 (E_RNA) where: Base-Base interactions energy: -397.523 where: short stacking energy: -153.726 Base-Backbone interact. energy: 0.741 local terms energy: -161.942403 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -677.550526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.550526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.550526 (E_RNA) where: Base-Base interactions energy: -393.498 where: short stacking energy: -150.408 Base-Backbone interact. energy: 1.450 local terms energy: -159.502019 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -674.444698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.444698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.444698 (E_RNA) where: Base-Base interactions energy: -388.505 where: short stacking energy: -143.618 Base-Backbone interact. energy: 0.653 local terms energy: -160.592857 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -704.682232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.682232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.682232 (E_RNA) where: Base-Base interactions energy: -411.692 where: short stacking energy: -156.751 Base-Backbone interact. energy: 1.702 local terms energy: -168.692787 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: -126.000 (S_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: 68 Temperature: 0.950000 Total energy: -710.105109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.105109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.105109 (E_RNA) where: Base-Base interactions energy: -421.593 where: short stacking energy: -156.423 Base-Backbone interact. energy: 2.296 local terms energy: -164.808794 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -706.063218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.063218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.063218 (E_RNA) where: Base-Base interactions energy: -419.093 where: short stacking energy: -153.813 Base-Backbone interact. energy: 1.279 local terms energy: -162.249183 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: -126.000 (S_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: 68 Temperature: 1.050000 Total energy: -705.458114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.458114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.458114 (E_RNA) where: Base-Base interactions energy: -414.280 where: short stacking energy: -155.532 Base-Backbone interact. energy: 1.261 local terms energy: -166.439051 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -701.241195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.241195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.041195 (E_RNA) where: Base-Base interactions energy: -409.141 where: short stacking energy: -159.023 Base-Backbone interact. energy: 0.655 local terms energy: -168.555822 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -691.202020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.202020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.202020 (E_RNA) where: Base-Base interactions energy: -410.003 where: short stacking energy: -153.001 Base-Backbone interact. energy: 2.132 local terms energy: -157.331160 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -695.128510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.128510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.928510 (E_RNA) where: Base-Base interactions energy: -404.562 where: short stacking energy: -154.382 Base-Backbone interact. energy: 2.970 local terms energy: -169.336170 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -671.978579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.978579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.978579 (E_RNA) where: Base-Base interactions energy: -382.888 where: short stacking energy: -146.750 Base-Backbone interact. energy: 1.610 local terms energy: -164.700633 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -685.066196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.066196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.066196 (E_RNA) where: Base-Base interactions energy: -398.412 where: short stacking energy: -148.917 Base-Backbone interact. energy: 1.651 local terms energy: -162.305578 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: -126.000 (S_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: 68 Temperature: 1.350000 Total energy: -686.560754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.560754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.560754 (E_RNA) where: Base-Base interactions energy: -396.376 where: short stacking energy: -146.825 Base-Backbone interact. energy: 0.903 local terms energy: -165.088486 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -706.605339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.605339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.605339 (E_RNA) where: Base-Base interactions energy: -414.375 where: short stacking energy: -158.819 Base-Backbone interact. energy: 1.444 local terms energy: -167.675071 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: -126.000 (S_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: 69 Temperature: 0.950000 Total energy: -713.038850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.038850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.038850 (E_RNA) where: Base-Base interactions energy: -422.432 where: short stacking energy: -157.473 Base-Backbone interact. energy: 1.780 local terms energy: -166.387063 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -703.253234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.253234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.253234 (E_RNA) where: Base-Base interactions energy: -416.799 where: short stacking energy: -154.034 Base-Backbone interact. energy: 1.334 local terms energy: -161.788569 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -696.819039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.819039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.819039 (E_RNA) where: Base-Base interactions energy: -406.861 where: short stacking energy: -153.747 Base-Backbone interact. energy: 1.467 local terms energy: -165.425644 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: -126.000 (S_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: 69 Temperature: 1.100000 Total energy: -682.360296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.360296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.360296 (E_RNA) where: Base-Base interactions energy: -395.827 where: short stacking energy: -149.760 Base-Backbone interact. energy: 1.401 local terms energy: -161.934830 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -683.706139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.706139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.706139 (E_RNA) where: Base-Base interactions energy: -392.754 where: short stacking energy: -156.038 Base-Backbone interact. energy: 1.444 local terms energy: -166.395513 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: -126.000 (S_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: -688.049399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.049399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.049399 (E_RNA) where: Base-Base interactions energy: -400.641 where: short stacking energy: -151.451 Base-Backbone interact. energy: 1.726 local terms energy: -163.134590 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -686.348364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.348364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.348364 (E_RNA) where: Base-Base interactions energy: -398.036 where: short stacking energy: -151.145 Base-Backbone interact. energy: 1.346 local terms energy: -163.658237 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -679.144825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.144825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.144825 (E_RNA) where: Base-Base interactions energy: -391.139 where: short stacking energy: -150.554 Base-Backbone interact. energy: -0.292 local terms energy: -161.713446 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -9.999 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: -126.000 (S_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: 69 Temperature: 1.350000 Total energy: -672.557733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.557733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.557733 (E_RNA) where: Base-Base interactions energy: -385.640 where: short stacking energy: -143.135 Base-Backbone interact. energy: 0.627 local terms energy: -161.544772 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: -126.000 (S_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: 70 Temperature: 0.900000 Total energy: -714.044899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.044899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.044899 (E_RNA) where: Base-Base interactions energy: -421.723 where: short stacking energy: -156.950 Base-Backbone interact. energy: 1.594 local terms energy: -167.915581 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -708.052651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.052651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.052651 (E_RNA) where: Base-Base interactions energy: -411.960 where: short stacking energy: -157.945 Base-Backbone interact. energy: 0.098 local terms energy: -170.190295 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -695.652403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.652403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.652403 (E_RNA) where: Base-Base interactions energy: -402.786 where: short stacking energy: -158.786 Base-Backbone interact. energy: 1.423 local terms energy: -168.289359 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -690.614142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.614142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.614142 (E_RNA) where: Base-Base interactions energy: -399.567 where: short stacking energy: -152.594 Base-Backbone interact. energy: 1.407 local terms energy: -166.453624 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: -126.000 (S_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: 70 Temperature: 1.100000 Total energy: -696.017840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.017840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.017840 (E_RNA) where: Base-Base interactions energy: -397.651 where: short stacking energy: -154.802 Base-Backbone interact. energy: 1.432 local terms energy: -173.798811 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: -126.000 (S_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: 70 Temperature: 1.150000 Total energy: -683.341442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.341442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.341442 (E_RNA) where: Base-Base interactions energy: -393.124 where: short stacking energy: -153.319 Base-Backbone interact. energy: 1.284 local terms energy: -165.501918 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -682.279628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.279628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.279628 (E_RNA) where: Base-Base interactions energy: -395.616 where: short stacking energy: -149.776 Base-Backbone interact. energy: 1.399 local terms energy: -162.062351 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: -126.000 (S_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: -691.429826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.429826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.429826 (E_RNA) where: Base-Base interactions energy: -394.538 where: short stacking energy: -153.507 Base-Backbone interact. energy: 0.688 local terms energy: -171.579138 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: -126.000 (S_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: 70 Temperature: 1.300000 Total energy: -685.188682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.188682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.188682 (E_RNA) where: Base-Base interactions energy: -396.051 where: short stacking energy: -144.425 Base-Backbone interact. energy: 0.311 local terms energy: -163.448627 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -678.609937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.609937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.409937 (E_RNA) where: Base-Base interactions energy: -400.324 where: short stacking energy: -152.137 Base-Backbone interact. energy: 1.469 local terms energy: -155.555132 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -11.029 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -707.936614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.936614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.936614 (E_RNA) where: Base-Base interactions energy: -414.595 where: short stacking energy: -155.351 Base-Backbone interact. energy: 1.852 local terms energy: -169.193846 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: -126.000 (S_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: 71 Temperature: 0.950000 Total energy: -703.990351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.990351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.990351 (E_RNA) where: Base-Base interactions energy: -409.909 where: short stacking energy: -158.334 Base-Backbone interact. energy: 2.287 local terms energy: -170.368365 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -690.242690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.242690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.242690 (E_RNA) where: Base-Base interactions energy: -401.242 where: short stacking energy: -152.269 Base-Backbone interact. energy: 0.137 local terms energy: -163.137852 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: -126.000 (S_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: 71 Temperature: 1.050000 Total energy: -693.994279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.994279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.994279 (E_RNA) where: Base-Base interactions energy: -402.019 where: short stacking energy: -159.341 Base-Backbone interact. energy: 1.435 local terms energy: -167.410543 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -694.153882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.153882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.953882 (E_RNA) where: Base-Base interactions energy: -406.934 where: short stacking energy: -155.128 Base-Backbone interact. energy: 1.442 local terms energy: -164.461406 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -688.632822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.632822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.632822 (E_RNA) where: Base-Base interactions energy: -396.937 where: short stacking energy: -159.032 Base-Backbone interact. energy: 1.418 local terms energy: -167.113450 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: -126.000 (S_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: 71 Temperature: 1.200000 Total energy: -684.991607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.991607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.991607 (E_RNA) where: Base-Base interactions energy: -394.829 where: short stacking energy: -152.331 Base-Backbone interact. energy: 0.759 local terms energy: -164.922005 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: -126.000 (S_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: -696.068627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.068627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.068627 (E_RNA) where: Base-Base interactions energy: -402.412 where: short stacking energy: -153.598 Base-Backbone interact. energy: 1.405 local terms energy: -169.061945 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: -126.000 (S_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: 71 Temperature: 1.300000 Total energy: -685.179969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.179969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.179969 (E_RNA) where: Base-Base interactions energy: -391.868 where: short stacking energy: -151.990 Base-Backbone interact. energy: 1.066 local terms energy: -168.378118 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -674.670152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.670152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.270152 (E_RNA) where: Base-Base interactions energy: -395.528 where: short stacking energy: -146.921 Base-Backbone interact. energy: 1.339 local terms energy: -158.081273 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -699.222573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.222573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.222573 (E_RNA) where: Base-Base interactions energy: -407.445 where: short stacking energy: -154.218 Base-Backbone interact. energy: 0.570 local terms energy: -166.346876 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -701.346056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.346056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.346056 (E_RNA) where: Base-Base interactions energy: -409.339 where: short stacking energy: -158.269 Base-Backbone interact. energy: 1.411 local terms energy: -167.418061 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -702.764360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.764360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.764360 (E_RNA) where: Base-Base interactions energy: -412.779 where: short stacking energy: -154.090 Base-Backbone interact. energy: 0.273 local terms energy: -164.258135 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: -126.000 (S_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: 72 Temperature: 1.050000 Total energy: -698.695924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.695924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.695924 (E_RNA) where: Base-Base interactions energy: -411.518 where: short stacking energy: -149.554 Base-Backbone interact. energy: 1.282 local terms energy: -162.459411 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: -126.000 (S_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: 72 Temperature: 1.100000 Total energy: -694.028664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.028664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.028664 (E_RNA) where: Base-Base interactions energy: -399.060 where: short stacking energy: -157.799 Base-Backbone interact. energy: 0.951 local terms energy: -169.919696 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -694.120975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.120975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.120975 (E_RNA) where: Base-Base interactions energy: -400.159 where: short stacking energy: -157.227 Base-Backbone interact. energy: 1.460 local terms energy: -169.421724 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: -126.000 (S_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: -679.175446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.175446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.175446 (E_RNA) where: Base-Base interactions energy: -391.243 where: short stacking energy: -142.733 Base-Backbone interact. energy: 1.300 local terms energy: -163.232914 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -671.806776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.806776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.806776 (E_RNA) where: Base-Base interactions energy: -385.952 where: short stacking energy: -147.098 Base-Backbone interact. energy: 1.260 local terms energy: -161.115013 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -682.580699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.580699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.580699 (E_RNA) where: Base-Base interactions energy: -396.423 where: short stacking energy: -150.957 Base-Backbone interact. energy: 1.463 local terms energy: -161.621379 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: -126.000 (S_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: 72 Temperature: 1.350000 Total energy: -675.798673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.798673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.798673 (E_RNA) where: Base-Base interactions energy: -387.173 where: short stacking energy: -149.125 Base-Backbone interact. energy: 1.478 local terms energy: -164.103285 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: -126.000 (S_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: 73 Temperature: 0.900000 Total energy: -710.488153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.488153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.488153 (E_RNA) where: Base-Base interactions energy: -415.232 where: short stacking energy: -160.633 Base-Backbone interact. energy: 1.165 local terms energy: -170.421074 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: -126.000 (S_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: 73 Temperature: 0.950000 Total energy: -706.943016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.943016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.943016 (E_RNA) where: Base-Base interactions energy: -415.379 where: short stacking energy: -155.448 Base-Backbone interact. energy: 0.946 local terms energy: -166.509739 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: -126.000 (S_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: 73 Temperature: 1.000000 Total energy: -702.349155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.349155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.349155 (E_RNA) where: Base-Base interactions energy: -409.971 where: short stacking energy: -158.192 Base-Backbone interact. energy: 1.234 local terms energy: -167.612715 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -693.575150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.575150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.375150 (E_RNA) where: Base-Base interactions energy: -407.126 where: short stacking energy: -145.530 Base-Backbone interact. energy: 1.353 local terms energy: -163.602162 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -698.693967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.693967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.693967 (E_RNA) where: Base-Base interactions energy: -402.960 where: short stacking energy: -159.915 Base-Backbone interact. energy: 1.447 local terms energy: -171.181570 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: -126.000 (S_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: -682.625552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.625552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.625552 (E_RNA) where: Base-Base interactions energy: -396.879 where: short stacking energy: -147.324 Base-Backbone interact. energy: 1.330 local terms energy: -161.077232 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: -126.000 (S_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: 73 Temperature: 1.200000 Total energy: -691.964892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.964892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.964892 (E_RNA) where: Base-Base interactions energy: -404.343 where: short stacking energy: -147.939 Base-Backbone interact. energy: 1.225 local terms energy: -162.846250 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -676.751998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.751998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.751998 (E_RNA) where: Base-Base interactions energy: -389.646 where: short stacking energy: -144.662 Base-Backbone interact. energy: 0.587 local terms energy: -161.693320 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -680.882534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.882534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.882534 (E_RNA) where: Base-Base interactions energy: -395.042 where: short stacking energy: -150.267 Base-Backbone interact. energy: 1.613 local terms energy: -161.453348 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: -126.000 (S_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: 73 Temperature: 1.350000 Total energy: -687.047098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.047098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.047098 (E_RNA) where: Base-Base interactions energy: -400.647 where: short stacking energy: -149.949 Base-Backbone interact. energy: 0.274 local terms energy: -160.674008 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -710.351458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.351458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.351458 (E_RNA) where: Base-Base interactions energy: -417.051 where: short stacking energy: -153.919 Base-Backbone interact. energy: 0.592 local terms energy: -167.891705 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: -126.000 (S_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: 74 Temperature: 0.950000 Total energy: -703.531888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.531888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.531888 (E_RNA) where: Base-Base interactions energy: -409.492 where: short stacking energy: -156.280 Base-Backbone interact. energy: 1.419 local terms energy: -169.459509 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -696.474771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.474771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.474771 (E_RNA) where: Base-Base interactions energy: -407.528 where: short stacking energy: -155.538 Base-Backbone interact. energy: 2.458 local terms energy: -165.404327 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -697.105387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.105387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.105387 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -155.813 Base-Backbone interact. energy: 1.540 local terms energy: -163.692644 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: -126.000 (S_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: -691.134779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.134779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.134779 (E_RNA) where: Base-Base interactions energy: -401.274 where: short stacking energy: -154.979 Base-Backbone interact. energy: 1.418 local terms energy: -165.279271 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -692.767205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.767205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.767205 (E_RNA) where: Base-Base interactions energy: -402.844 where: short stacking energy: -160.114 Base-Backbone interact. energy: 1.985 local terms energy: -165.907911 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -682.048528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.048528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.048528 (E_RNA) where: Base-Base interactions energy: -390.534 where: short stacking energy: -148.209 Base-Backbone interact. energy: 1.392 local terms energy: -166.906962 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -693.487044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.487044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.487044 (E_RNA) where: Base-Base interactions energy: -407.132 where: short stacking energy: -149.148 Base-Backbone interact. energy: 5.186 local terms energy: -165.541043 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: -126.000 (S_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: 74 Temperature: 1.300000 Total energy: -681.754471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.754471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.754471 (E_RNA) where: Base-Base interactions energy: -394.385 where: short stacking energy: -148.454 Base-Backbone interact. energy: 1.467 local terms energy: -162.836509 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: -126.000 (S_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: 74 Temperature: 1.350000 Total energy: -672.880864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.880864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.880864 (E_RNA) where: Base-Base interactions energy: -390.262 where: short stacking energy: -151.316 Base-Backbone interact. energy: 1.413 local terms energy: -158.031797 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -12.052 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -707.939957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.939957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.939957 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -153.773 Base-Backbone interact. energy: 0.277 local terms energy: -167.910060 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: -126.000 (S_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: 75 Temperature: 0.950000 Total energy: -705.040222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.040222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.040222 (E_RNA) where: Base-Base interactions energy: -409.251 where: short stacking energy: -161.093 Base-Backbone interact. energy: 1.426 local terms energy: -171.215215 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -696.260311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.260311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.260311 (E_RNA) where: Base-Base interactions energy: -401.651 where: short stacking energy: -156.230 Base-Backbone interact. energy: 1.542 local terms energy: -170.150874 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -694.426933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.426933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.426933 (E_RNA) where: Base-Base interactions energy: -405.064 where: short stacking energy: -155.485 Base-Backbone interact. energy: 1.420 local terms energy: -164.781999 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: -126.000 (S_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: 75 Temperature: 1.100000 Total energy: -691.542120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.542120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.542120 (E_RNA) where: Base-Base interactions energy: -399.982 where: short stacking energy: -154.796 Base-Backbone interact. energy: 0.593 local terms energy: -166.152694 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -11.734 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -688.705564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.705564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.505564 (E_RNA) where: Base-Base interactions energy: -403.522 where: short stacking energy: -154.832 Base-Backbone interact. energy: 0.547 local terms energy: -161.530269 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -687.417311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.417311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.417311 (E_RNA) where: Base-Base interactions energy: -401.990 where: short stacking energy: -155.057 Base-Backbone interact. energy: 1.451 local terms energy: -160.878453 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: -126.000 (S_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: 75 Temperature: 1.250000 Total energy: -691.677351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.677351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.677351 (E_RNA) where: Base-Base interactions energy: -401.508 where: short stacking energy: -148.553 Base-Backbone interact. energy: 1.445 local terms energy: -165.614551 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -685.360289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.360289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.360289 (E_RNA) where: Base-Base interactions energy: -394.610 where: short stacking energy: -156.763 Base-Backbone interact. energy: 1.180 local terms energy: -165.930221 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: -126.000 (S_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: 75 Temperature: 1.350000 Total energy: -677.325016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.325016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.325016 (E_RNA) where: Base-Base interactions energy: -391.407 where: short stacking energy: -149.090 Base-Backbone interact. energy: 1.419 local terms energy: -161.336872 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: -126.000 (S_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: 76 Temperature: 0.900000 Total energy: -702.536047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.536047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.536047 (E_RNA) where: Base-Base interactions energy: -403.711 where: short stacking energy: -158.355 Base-Backbone interact. energy: 1.417 local terms energy: -174.241873 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: -126.000 (S_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: -701.382280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.382280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.382280 (E_RNA) where: Base-Base interactions energy: -408.112 where: short stacking energy: -155.047 Base-Backbone interact. energy: 1.440 local terms energy: -168.710357 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: -126.000 (S_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: 76 Temperature: 1.000000 Total energy: -693.416475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.416475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.416475 (E_RNA) where: Base-Base interactions energy: -402.674 where: short stacking energy: -153.837 Base-Backbone interact. energy: 1.052 local terms energy: -165.794291 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -699.808997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.808997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.808997 (E_RNA) where: Base-Base interactions energy: -403.865 where: short stacking energy: -156.258 Base-Backbone interact. energy: 1.438 local terms energy: -171.382117 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: -126.000 (S_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: 76 Temperature: 1.100000 Total energy: -693.673462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.673462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.673462 (E_RNA) where: Base-Base interactions energy: -404.832 where: short stacking energy: -155.555 Base-Backbone interact. energy: 1.197 local terms energy: -164.038310 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: -126.000 (S_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: 76 Temperature: 1.150000 Total energy: -687.434521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.434521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.434521 (E_RNA) where: Base-Base interactions energy: -402.438 where: short stacking energy: -150.407 Base-Backbone interact. energy: 1.437 local terms energy: -160.433730 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -680.799935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.799935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.799935 (E_RNA) where: Base-Base interactions energy: -392.730 where: short stacking energy: -148.864 Base-Backbone interact. energy: 1.423 local terms energy: -163.492596 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -682.583973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.583973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.583973 (E_RNA) where: Base-Base interactions energy: -397.936 where: short stacking energy: -152.637 Base-Backbone interact. energy: 1.441 local terms energy: -160.089542 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -11.754 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: -126.000 (S_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: -676.724715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.724715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.724715 (E_RNA) where: Base-Base interactions energy: -387.714 where: short stacking energy: -144.026 Base-Backbone interact. energy: 1.516 local terms energy: -164.527196 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: -126.000 (S_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: -683.291749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.291749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.291749 (E_RNA) where: Base-Base interactions energy: -394.959 where: short stacking energy: -150.599 Base-Backbone interact. energy: 1.466 local terms energy: -163.798939 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: -126.000 (S_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: 77 Temperature: 0.900000 Total energy: -702.776632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.776632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.776632 (E_RNA) where: Base-Base interactions energy: -405.122 where: short stacking energy: -156.375 Base-Backbone interact. energy: 1.454 local terms energy: -173.108516 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -701.052058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.052058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.052058 (E_RNA) where: Base-Base interactions energy: -415.769 where: short stacking energy: -153.494 Base-Backbone interact. energy: 1.927 local terms energy: -161.210412 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -692.476529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.476529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.476529 (E_RNA) where: Base-Base interactions energy: -399.763 where: short stacking energy: -159.142 Base-Backbone interact. energy: 1.459 local terms energy: -168.172768 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -704.610118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.610118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.610118 (E_RNA) where: Base-Base interactions energy: -407.588 where: short stacking energy: -156.879 Base-Backbone interact. energy: 1.427 local terms energy: -172.449099 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -687.402866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.402866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.402866 (E_RNA) where: Base-Base interactions energy: -396.838 where: short stacking energy: -157.125 Base-Backbone interact. energy: 1.460 local terms energy: -166.024769 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: -126.000 (S_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: 77 Temperature: 1.150000 Total energy: -687.491701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.491701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.491701 (E_RNA) where: Base-Base interactions energy: -398.182 where: short stacking energy: -157.426 Base-Backbone interact. energy: 1.635 local terms energy: -164.944114 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -687.442064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.442064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.442064 (E_RNA) where: Base-Base interactions energy: -397.760 where: short stacking energy: -156.195 Base-Backbone interact. energy: 1.473 local terms energy: -165.154838 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -685.339179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.339179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.339179 (E_RNA) where: Base-Base interactions energy: -394.752 where: short stacking energy: -151.051 Base-Backbone interact. energy: 1.181 local terms energy: -165.767395 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: -126.000 (S_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: 77 Temperature: 1.300000 Total energy: -676.000677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.000677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.000677 (E_RNA) where: Base-Base interactions energy: -392.873 where: short stacking energy: -144.647 Base-Backbone interact. energy: 1.570 local terms energy: -158.697428 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: -126.000 (S_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: -679.937711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.937711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.937711 (E_RNA) where: Base-Base interactions energy: -393.896 where: short stacking energy: -148.931 Base-Backbone interact. energy: 1.408 local terms energy: -161.449582 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -703.230786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.230786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.230786 (E_RNA) where: Base-Base interactions energy: -415.710 where: short stacking energy: -153.230 Base-Backbone interact. energy: 1.423 local terms energy: -162.943116 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -44.111 Dist. restrs. and SS energy: -126.000 (S_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: 78 Temperature: 0.950000 Total energy: -701.759632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.759632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.759632 (E_RNA) where: Base-Base interactions energy: -404.289 where: short stacking energy: -157.256 Base-Backbone interact. energy: 1.411 local terms energy: -172.882369 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -693.762848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.762848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.762848 (E_RNA) where: Base-Base interactions energy: -398.421 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.346 local terms energy: -168.996465 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -697.446720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.446720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.446720 (E_RNA) where: Base-Base interactions energy: -402.668 where: short stacking energy: -160.880 Base-Backbone interact. energy: 0.756 local terms energy: -169.535215 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -688.666251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.666251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.666251 (E_RNA) where: Base-Base interactions energy: -405.620 where: short stacking energy: -148.345 Base-Backbone interact. energy: 1.377 local terms energy: -158.422885 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -682.173195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.173195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.173195 (E_RNA) where: Base-Base interactions energy: -393.315 where: short stacking energy: -148.860 Base-Backbone interact. energy: 1.427 local terms energy: -164.284751 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -683.038340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.038340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.038340 (E_RNA) where: Base-Base interactions energy: -389.451 where: short stacking energy: -152.506 Base-Backbone interact. energy: 1.156 local terms energy: -168.742800 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -683.706749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.706749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.706749 (E_RNA) where: Base-Base interactions energy: -396.723 where: short stacking energy: -155.942 Base-Backbone interact. energy: 1.417 local terms energy: -162.400895 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: -126.000 (S_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: -680.942675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.942675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.742675 (E_RNA) where: Base-Base interactions energy: -394.452 where: short stacking energy: -148.202 Base-Backbone interact. energy: 1.377 local terms energy: -163.667818 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -684.526338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.526338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.326338 (E_RNA) where: Base-Base interactions energy: -394.742 where: short stacking energy: -153.310 Base-Backbone interact. energy: 1.097 local terms energy: -166.681640 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -702.770687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.770687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.770687 (E_RNA) where: Base-Base interactions energy: -409.818 where: short stacking energy: -151.777 Base-Backbone interact. energy: -0.364 local terms energy: -166.588651 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: -126.000 (S_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: -694.954659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.954659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.954659 (E_RNA) where: Base-Base interactions energy: -402.675 where: short stacking energy: -157.608 Base-Backbone interact. energy: 1.362 local terms energy: -167.641500 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: -126.000 (S_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: 79 Temperature: 1.000000 Total energy: -689.561264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.561264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.561264 (E_RNA) where: Base-Base interactions energy: -404.129 where: short stacking energy: -149.182 Base-Backbone interact. energy: 1.437 local terms energy: -160.869560 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -693.358127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.358127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.358127 (E_RNA) where: Base-Base interactions energy: -405.429 where: short stacking energy: -152.815 Base-Backbone interact. energy: 1.071 local terms energy: -162.999786 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -11.305 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: -126.000 (S_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: 79 Temperature: 1.100000 Total energy: -696.527903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.527903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.527903 (E_RNA) where: Base-Base interactions energy: -406.970 where: short stacking energy: -148.320 Base-Backbone interact. energy: 0.246 local terms energy: -163.803579 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -676.753101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.753101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.753101 (E_RNA) where: Base-Base interactions energy: -394.067 where: short stacking energy: -154.271 Base-Backbone interact. energy: 0.896 local terms energy: -157.582220 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -12.188 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -676.715059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.715059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.715059 (E_RNA) where: Base-Base interactions energy: -385.156 where: short stacking energy: -148.485 Base-Backbone interact. energy: 0.806 local terms energy: -166.364891 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: -126.000 (S_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: -676.817974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.817974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.417974 (E_RNA) where: Base-Base interactions energy: -396.296 where: short stacking energy: -143.095 Base-Backbone interact. energy: 1.309 local terms energy: -159.430185 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -677.463948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.463948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.463948 (E_RNA) where: Base-Base interactions energy: -391.076 where: short stacking energy: -150.988 Base-Backbone interact. energy: 1.425 local terms energy: -161.812945 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: -126.000 (S_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: 79 Temperature: 1.350000 Total energy: -692.172523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.172523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.172523 (E_RNA) where: Base-Base interactions energy: -407.512 where: short stacking energy: -153.705 Base-Backbone interact. energy: 1.350 local terms energy: -160.010453 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -697.590899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.590899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.590899 (E_RNA) where: Base-Base interactions energy: -401.758 where: short stacking energy: -149.429 Base-Backbone interact. energy: 1.667 local terms energy: -171.499665 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: -126.000 (S_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: 80 Temperature: 0.950000 Total energy: -709.344917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.344917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.344917 (E_RNA) where: Base-Base interactions energy: -417.476 where: short stacking energy: -157.494 Base-Backbone interact. energy: 0.879 local terms energy: -166.747919 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -693.378755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.378755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.378755 (E_RNA) where: Base-Base interactions energy: -402.498 where: short stacking energy: -153.688 Base-Backbone interact. energy: 1.334 local terms energy: -166.214142 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: -126.000 (S_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: 80 Temperature: 1.050000 Total energy: -692.156776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.156776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.156776 (E_RNA) where: Base-Base interactions energy: -399.445 where: short stacking energy: -155.393 Base-Backbone interact. energy: 1.480 local terms energy: -168.191269 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: -126.000 (S_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: 80 Temperature: 1.100000 Total energy: -695.619242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.619242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.619242 (E_RNA) where: Base-Base interactions energy: -407.456 where: short stacking energy: -149.262 Base-Backbone interact. energy: 1.409 local terms energy: -163.572584 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -685.921227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.921227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.921227 (E_RNA) where: Base-Base interactions energy: -394.815 where: short stacking energy: -150.735 Base-Backbone interact. energy: 1.411 local terms energy: -166.517167 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -677.210708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.210708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.010708 (E_RNA) where: Base-Base interactions energy: -391.232 where: short stacking energy: -148.200 Base-Backbone interact. energy: 1.744 local terms energy: -163.523169 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -12.279 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -672.502182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.502182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.302182 (E_RNA) where: Base-Base interactions energy: -386.160 where: short stacking energy: -145.827 Base-Backbone interact. energy: 1.393 local terms energy: -163.535591 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -685.884807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.884807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.684807 (E_RNA) where: Base-Base interactions energy: -397.245 where: short stacking energy: -152.468 Base-Backbone interact. energy: 0.363 local terms energy: -164.803494 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -684.933687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.933687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.933687 (E_RNA) where: Base-Base interactions energy: -397.385 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.430 local terms energy: -161.119461 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -698.091166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.091166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.091166 (E_RNA) where: Base-Base interactions energy: -404.748 where: short stacking energy: -159.983 Base-Backbone interact. energy: 1.043 local terms energy: -168.386373 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: -126.000 (S_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: 81 Temperature: 0.950000 Total energy: -708.175492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.175492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.175492 (E_RNA) where: Base-Base interactions energy: -416.858 where: short stacking energy: -154.747 Base-Backbone interact. energy: 1.261 local terms energy: -166.578743 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -693.477115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.477115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.477115 (E_RNA) where: Base-Base interactions energy: -402.108 where: short stacking energy: -159.363 Base-Backbone interact. energy: 2.358 local terms energy: -167.727129 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: -126.000 (S_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: 81 Temperature: 1.050000 Total energy: -696.880348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.880348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.680348 (E_RNA) where: Base-Base interactions energy: -406.419 where: short stacking energy: -158.643 Base-Backbone interact. energy: 0.906 local terms energy: -167.167550 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -694.344804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.344804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.344804 (E_RNA) where: Base-Base interactions energy: -399.873 where: short stacking energy: -152.008 Base-Backbone interact. energy: 1.244 local terms energy: -169.716052 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -689.626800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.626800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.426800 (E_RNA) where: Base-Base interactions energy: -401.779 where: short stacking energy: -158.398 Base-Backbone interact. energy: 1.088 local terms energy: -164.734897 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -686.924710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.924710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.924710 (E_RNA) where: Base-Base interactions energy: -395.372 where: short stacking energy: -154.528 Base-Backbone interact. energy: 1.199 local terms energy: -166.751763 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: -126.000 (S_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: 81 Temperature: 1.250000 Total energy: -669.022361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.022361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.022361 (E_RNA) where: Base-Base interactions energy: -384.567 where: short stacking energy: -146.273 Base-Backbone interact. energy: 1.433 local terms energy: -159.887892 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -680.815350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.815350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.815350 (E_RNA) where: Base-Base interactions energy: -394.563 where: short stacking energy: -148.752 Base-Backbone interact. energy: 2.435 local terms energy: -162.687525 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -10.976 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -678.957770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.957770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.957770 (E_RNA) where: Base-Base interactions energy: -395.004 where: short stacking energy: -144.667 Base-Backbone interact. energy: 0.273 local terms energy: -158.226759 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -712.727709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.727709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.727709 (E_RNA) where: Base-Base interactions energy: -425.599 where: short stacking energy: -157.632 Base-Backbone interact. energy: 1.877 local terms energy: -163.005669 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: -126.000 (S_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: 82 Temperature: 0.950000 Total energy: -700.427726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.427726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.427726 (E_RNA) where: Base-Base interactions energy: -405.147 where: short stacking energy: -162.980 Base-Backbone interact. energy: 1.434 local terms energy: -170.715270 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -699.699297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.699297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.699297 (E_RNA) where: Base-Base interactions energy: -407.052 where: short stacking energy: -157.622 Base-Backbone interact. energy: 1.199 local terms energy: -167.845864 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: -126.000 (S_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: 82 Temperature: 1.050000 Total energy: -686.765879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.765879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.765879 (E_RNA) where: Base-Base interactions energy: -400.121 where: short stacking energy: -144.445 Base-Backbone interact. energy: 1.520 local terms energy: -162.165229 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: -126.000 (S_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: -690.866053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.866053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.866053 (E_RNA) where: Base-Base interactions energy: -397.335 where: short stacking energy: -155.515 Base-Backbone interact. energy: 1.398 local terms energy: -168.929891 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: -126.000 (S_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: 82 Temperature: 1.150000 Total energy: -693.709849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.709849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.709849 (E_RNA) where: Base-Base interactions energy: -402.959 where: short stacking energy: -153.987 Base-Backbone interact. energy: 1.418 local terms energy: -166.169555 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -689.144021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.144021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.144021 (E_RNA) where: Base-Base interactions energy: -400.998 where: short stacking energy: -152.430 Base-Backbone interact. energy: 1.167 local terms energy: -163.313387 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: -126.000 (S_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: -689.465834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.465834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.465834 (E_RNA) where: Base-Base interactions energy: -400.129 where: short stacking energy: -153.419 Base-Backbone interact. energy: 1.091 local terms energy: -164.427614 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -680.754235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.754235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.754235 (E_RNA) where: Base-Base interactions energy: -395.312 where: short stacking energy: -148.665 Base-Backbone interact. energy: 1.420 local terms energy: -160.861694 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -677.900563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.900563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.900563 (E_RNA) where: Base-Base interactions energy: -396.588 where: short stacking energy: -155.285 Base-Backbone interact. energy: 1.432 local terms energy: -156.743797 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -702.586877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.586877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.586877 (E_RNA) where: Base-Base interactions energy: -414.107 where: short stacking energy: -151.685 Base-Backbone interact. energy: 1.925 local terms energy: -164.404942 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: -126.000 (S_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: 83 Temperature: 0.950000 Total energy: -699.461301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.461301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.461301 (E_RNA) where: Base-Base interactions energy: -401.024 where: short stacking energy: -158.106 Base-Backbone interact. energy: -0.230 local terms energy: -172.207842 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -696.814851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.814851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.814851 (E_RNA) where: Base-Base interactions energy: -405.371 where: short stacking energy: -155.665 Base-Backbone interact. energy: 1.445 local terms energy: -166.888673 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: -126.000 (S_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: -687.067771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.067771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.067771 (E_RNA) where: Base-Base interactions energy: -401.924 where: short stacking energy: -149.323 Base-Backbone interact. energy: 1.424 local terms energy: -160.567928 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: -126.000 (S_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: 83 Temperature: 1.100000 Total energy: -690.244214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.244214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.244214 (E_RNA) where: Base-Base interactions energy: -402.187 where: short stacking energy: -153.928 Base-Backbone interact. energy: 1.569 local terms energy: -163.626823 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -689.975751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.975751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.975751 (E_RNA) where: Base-Base interactions energy: -402.274 where: short stacking energy: -147.642 Base-Backbone interact. energy: 1.364 local terms energy: -163.065704 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -691.286842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.286842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.286842 (E_RNA) where: Base-Base interactions energy: -398.128 where: short stacking energy: -154.205 Base-Backbone interact. energy: 1.452 local terms energy: -168.610191 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: -126.000 (S_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: -679.238767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.238767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.238767 (E_RNA) where: Base-Base interactions energy: -393.614 where: short stacking energy: -138.407 Base-Backbone interact. energy: 1.342 local terms energy: -160.966267 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -680.634476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.634476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.634476 (E_RNA) where: Base-Base interactions energy: -394.502 where: short stacking energy: -154.762 Base-Backbone interact. energy: 1.470 local terms energy: -161.603151 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -688.373361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.373361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.373361 (E_RNA) where: Base-Base interactions energy: -403.713 where: short stacking energy: -153.019 Base-Backbone interact. energy: 4.172 local terms energy: -162.833213 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -10.517 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -696.719985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.719985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.719985 (E_RNA) where: Base-Base interactions energy: -405.956 where: short stacking energy: -150.424 Base-Backbone interact. energy: 1.338 local terms energy: -166.102526 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: -126.000 (S_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: -706.222484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.222484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.222484 (E_RNA) where: Base-Base interactions energy: -409.213 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.017 local terms energy: -170.992430 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -695.814327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.814327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.814327 (E_RNA) where: Base-Base interactions energy: -399.336 where: short stacking energy: -161.514 Base-Backbone interact. energy: 0.856 local terms energy: -171.334130 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: -126.000 (S_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: 84 Temperature: 1.050000 Total energy: -696.185293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.185293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.185293 (E_RNA) where: Base-Base interactions energy: -405.545 where: short stacking energy: -155.905 Base-Backbone interact. energy: 1.847 local terms energy: -166.486623 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -692.589339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.589339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.589339 (E_RNA) where: Base-Base interactions energy: -403.658 where: short stacking energy: -159.059 Base-Backbone interact. energy: 0.575 local terms energy: -163.506157 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -681.142734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.142734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.142734 (E_RNA) where: Base-Base interactions energy: -395.021 where: short stacking energy: -146.021 Base-Backbone interact. energy: 1.376 local terms energy: -161.497868 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: -126.000 (S_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: -687.294011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.294011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.094011 (E_RNA) where: Base-Base interactions energy: -396.371 where: short stacking energy: -153.151 Base-Backbone interact. energy: 0.119 local terms energy: -166.841390 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -691.893451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.893451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.893451 (E_RNA) where: Base-Base interactions energy: -404.866 where: short stacking energy: -147.916 Base-Backbone interact. energy: 0.640 local terms energy: -161.666888 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -691.299803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.299803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.299803 (E_RNA) where: Base-Base interactions energy: -402.702 where: short stacking energy: -157.946 Base-Backbone interact. energy: 0.682 local terms energy: -163.280617 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -11.378 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: -126.000 (S_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: -671.173275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.173275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.173275 (E_RNA) where: Base-Base interactions energy: -379.582 where: short stacking energy: -148.622 Base-Backbone interact. energy: 1.423 local terms energy: -167.014415 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -699.797436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.797436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.797436 (E_RNA) where: Base-Base interactions energy: -406.689 where: short stacking energy: -158.629 Base-Backbone interact. energy: 1.488 local terms energy: -168.596236 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: -126.000 (S_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: 85 Temperature: 0.950000 Total energy: -703.296560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.296560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.296560 (E_RNA) where: Base-Base interactions energy: -412.808 where: short stacking energy: -154.860 Base-Backbone interact. energy: 1.416 local terms energy: -165.904340 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -696.260799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.260799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.260799 (E_RNA) where: Base-Base interactions energy: -403.682 where: short stacking energy: -161.556 Base-Backbone interact. energy: 0.884 local terms energy: -167.462484 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: -126.000 (S_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: 85 Temperature: 1.050000 Total energy: -701.357768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.357768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.357768 (E_RNA) where: Base-Base interactions energy: -409.794 where: short stacking energy: -155.842 Base-Backbone interact. energy: 1.437 local terms energy: -167.001064 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: -126.000 (S_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: 85 Temperature: 1.100000 Total energy: -692.825224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.825224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.825224 (E_RNA) where: Base-Base interactions energy: -404.766 where: short stacking energy: -157.472 Base-Backbone interact. energy: 1.422 local terms energy: -163.481795 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: -126.000 (S_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: -690.346579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.346579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.346579 (E_RNA) where: Base-Base interactions energy: -400.222 where: short stacking energy: -150.534 Base-Backbone interact. energy: 1.408 local terms energy: -165.532525 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -42.775 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -677.401725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.401725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.401725 (E_RNA) where: Base-Base interactions energy: -390.349 where: short stacking energy: -143.960 Base-Backbone interact. energy: 1.326 local terms energy: -162.378703 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -694.666655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.666655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.666655 (E_RNA) where: Base-Base interactions energy: -404.243 where: short stacking energy: -156.392 Base-Backbone interact. energy: 1.320 local terms energy: -165.744268 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: -126.000 (S_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: 85 Temperature: 1.300000 Total energy: -686.474997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.474997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.474997 (E_RNA) where: Base-Base interactions energy: -398.577 where: short stacking energy: -153.784 Base-Backbone interact. energy: 1.454 local terms energy: -163.351828 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: -126.000 (S_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: -680.630786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.630786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.630786 (E_RNA) where: Base-Base interactions energy: -398.294 where: short stacking energy: -150.483 Base-Backbone interact. energy: 1.744 local terms energy: -158.081634 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -11.584 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -705.855763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.855763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.855763 (E_RNA) where: Base-Base interactions energy: -413.315 where: short stacking energy: -157.029 Base-Backbone interact. energy: 0.996 local terms energy: -167.537067 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: -126.000 (S_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: 86 Temperature: 0.950000 Total energy: -695.343199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.343199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.343199 (E_RNA) where: Base-Base interactions energy: -401.147 where: short stacking energy: -158.561 Base-Backbone interact. energy: 1.483 local terms energy: -169.679183 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: -126.000 (S_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: 86 Temperature: 1.000000 Total energy: -697.404957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.404957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.404957 (E_RNA) where: Base-Base interactions energy: -405.914 where: short stacking energy: -156.140 Base-Backbone interact. energy: 1.413 local terms energy: -166.903477 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -692.018668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.018668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.018668 (E_RNA) where: Base-Base interactions energy: -398.320 where: short stacking energy: -155.641 Base-Backbone interact. energy: 1.397 local terms energy: -169.095466 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: -126.000 (S_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: 86 Temperature: 1.100000 Total energy: -696.923168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.923168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.923168 (E_RNA) where: Base-Base interactions energy: -411.558 where: short stacking energy: -153.086 Base-Backbone interact. energy: 1.407 local terms energy: -160.772148 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: -126.000 (S_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: 86 Temperature: 1.150000 Total energy: -690.333390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.333390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.333390 (E_RNA) where: Base-Base interactions energy: -398.794 where: short stacking energy: -157.659 Base-Backbone interact. energy: 1.437 local terms energy: -166.976635 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -691.888029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.888029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.888029 (E_RNA) where: Base-Base interactions energy: -399.918 where: short stacking energy: -156.252 Base-Backbone interact. energy: 1.422 local terms energy: -167.391808 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -683.713378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.713378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.713378 (E_RNA) where: Base-Base interactions energy: -399.718 where: short stacking energy: -151.538 Base-Backbone interact. energy: 1.644 local terms energy: -159.638772 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -11.166 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: -126.000 (S_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: 86 Temperature: 1.300000 Total energy: -690.541214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.541214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.541214 (E_RNA) where: Base-Base interactions energy: -395.977 where: short stacking energy: -155.280 Base-Backbone interact. energy: 1.407 local terms energy: -169.971050 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: -126.000 (S_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: 86 Temperature: 1.350000 Total energy: -678.391753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.391753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.391753 (E_RNA) where: Base-Base interactions energy: -393.736 where: short stacking energy: -157.765 Base-Backbone interact. energy: 1.461 local terms energy: -160.117049 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -9.048 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -706.006693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.006693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.006693 (E_RNA) where: Base-Base interactions energy: -411.849 where: short stacking energy: -154.822 Base-Backbone interact. energy: 1.226 local terms energy: -169.383403 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -697.318553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.318553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.318553 (E_RNA) where: Base-Base interactions energy: -404.231 where: short stacking energy: -157.519 Base-Backbone interact. energy: 1.409 local terms energy: -168.496618 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: -126.000 (S_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: 87 Temperature: 1.000000 Total energy: -695.020809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.020809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.020809 (E_RNA) where: Base-Base interactions energy: -398.335 where: short stacking energy: -151.142 Base-Backbone interact. energy: 1.423 local terms energy: -172.109147 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: -126.000 (S_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: 87 Temperature: 1.050000 Total energy: -697.223145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.223145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.223145 (E_RNA) where: Base-Base interactions energy: -407.359 where: short stacking energy: -157.152 Base-Backbone interact. energy: 1.449 local terms energy: -165.313435 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -690.058839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.058839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.058839 (E_RNA) where: Base-Base interactions energy: -399.581 where: short stacking energy: -148.056 Base-Backbone interact. energy: 0.484 local terms energy: -164.961848 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: -126.000 (S_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: 87 Temperature: 1.150000 Total energy: -687.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.882829 (E_RNA) where: Base-Base interactions energy: -399.368 where: short stacking energy: -154.319 Base-Backbone interact. energy: 2.110 local terms energy: -164.624949 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -696.038242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.038242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.038242 (E_RNA) where: Base-Base interactions energy: -404.337 where: short stacking energy: -157.435 Base-Backbone interact. energy: 1.464 local terms energy: -167.165375 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -686.865218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.865218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.865218 (E_RNA) where: Base-Base interactions energy: -400.588 where: short stacking energy: -152.044 Base-Backbone interact. energy: 1.176 local terms energy: -161.453217 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: -126.000 (S_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: 87 Temperature: 1.300000 Total energy: -683.114835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.114835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.114835 (E_RNA) where: Base-Base interactions energy: -397.280 where: short stacking energy: -149.046 Base-Backbone interact. energy: 1.325 local terms energy: -161.159873 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: -126.000 (S_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: 87 Temperature: 1.350000 Total energy: -682.935956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.935956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.935956 (E_RNA) where: Base-Base interactions energy: -395.795 where: short stacking energy: -154.592 Base-Backbone interact. energy: 1.520 local terms energy: -162.660464 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -700.569844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.569844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.569844 (E_RNA) where: Base-Base interactions energy: -410.437 where: short stacking energy: -157.895 Base-Backbone interact. energy: 0.567 local terms energy: -164.700217 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: -126.000 (S_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: 88 Temperature: 0.950000 Total energy: -689.843977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.843977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.843977 (E_RNA) where: Base-Base interactions energy: -399.205 where: short stacking energy: -153.834 Base-Backbone interact. energy: 0.847 local terms energy: -165.485119 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -11.867 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: -126.000 (S_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: 88 Temperature: 1.000000 Total energy: -692.866566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.866566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.866566 (E_RNA) where: Base-Base interactions energy: -401.340 where: short stacking energy: -152.106 Base-Backbone interact. energy: 1.448 local terms energy: -166.974639 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -687.438073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.438073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.438073 (E_RNA) where: Base-Base interactions energy: -397.918 where: short stacking energy: -150.016 Base-Backbone interact. energy: 1.055 local terms energy: -164.574567 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -44.530 Dist. restrs. and SS energy: -126.000 (S_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: 88 Temperature: 1.100000 Total energy: -690.406961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.406961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.406961 (E_RNA) where: Base-Base interactions energy: -400.849 where: short stacking energy: -157.020 Base-Backbone interact. energy: 1.387 local terms energy: -164.944119 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: -126.000 (S_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: 88 Temperature: 1.150000 Total energy: -687.684049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.684049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.684049 (E_RNA) where: Base-Base interactions energy: -392.927 where: short stacking energy: -156.986 Base-Backbone interact. energy: 0.720 local terms energy: -169.476830 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -692.050738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.050738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.050738 (E_RNA) where: Base-Base interactions energy: -396.574 where: short stacking energy: -157.150 Base-Backbone interact. energy: 1.397 local terms energy: -170.873487 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -682.210459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.210459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.210459 (E_RNA) where: Base-Base interactions energy: -390.277 where: short stacking energy: -152.766 Base-Backbone interact. energy: 0.744 local terms energy: -166.678032 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -669.298132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.298132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.298132 (E_RNA) where: Base-Base interactions energy: -378.633 where: short stacking energy: -147.457 Base-Backbone interact. energy: 1.230 local terms energy: -165.895167 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: -126.000 (S_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: 88 Temperature: 1.350000 Total energy: -676.838798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.838798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.838798 (E_RNA) where: Base-Base interactions energy: -391.469 where: short stacking energy: -144.084 Base-Backbone interact. energy: 1.307 local terms energy: -160.677136 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -703.417067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.417067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.417067 (E_RNA) where: Base-Base interactions energy: -409.632 where: short stacking energy: -157.354 Base-Backbone interact. energy: 0.481 local terms energy: -168.265822 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: -126.000 (S_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: 89 Temperature: 0.950000 Total energy: -700.925275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.925275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.925275 (E_RNA) where: Base-Base interactions energy: -413.537 where: short stacking energy: -151.912 Base-Backbone interact. energy: 1.428 local terms energy: -162.816110 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -702.571256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.571256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.571256 (E_RNA) where: Base-Base interactions energy: -410.319 where: short stacking energy: -158.358 Base-Backbone interact. energy: 0.826 local terms energy: -167.078654 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -10.245 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -697.222652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.222652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.222652 (E_RNA) where: Base-Base interactions energy: -401.464 where: short stacking energy: -160.988 Base-Backbone interact. energy: 0.778 local terms energy: -170.536382 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: -126.000 (S_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: 89 Temperature: 1.100000 Total energy: -691.748662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.748662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.748662 (E_RNA) where: Base-Base interactions energy: -401.557 where: short stacking energy: -155.136 Base-Backbone interact. energy: 1.701 local terms energy: -165.893587 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -9.099 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: -126.000 (S_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: 89 Temperature: 1.150000 Total energy: -689.445314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.445314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.445314 (E_RNA) where: Base-Base interactions energy: -402.404 where: short stacking energy: -152.592 Base-Backbone interact. energy: 1.146 local terms energy: -162.187635 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: -126.000 (S_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: 89 Temperature: 1.200000 Total energy: -690.946160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.946160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.946160 (E_RNA) where: Base-Base interactions energy: -400.054 where: short stacking energy: -161.405 Base-Backbone interact. energy: 1.459 local terms energy: -166.350808 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -676.862307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.862307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.862307 (E_RNA) where: Base-Base interactions energy: -390.701 where: short stacking energy: -149.650 Base-Backbone interact. energy: 0.880 local terms energy: -161.040908 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -681.930433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.930433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.930433 (E_RNA) where: Base-Base interactions energy: -391.167 where: short stacking energy: -149.842 Base-Backbone interact. energy: 1.455 local terms energy: -166.218453 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: -126.000 (S_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: 89 Temperature: 1.350000 Total energy: -678.123783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.123783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.123783 (E_RNA) where: Base-Base interactions energy: -393.857 where: short stacking energy: -148.936 Base-Backbone interact. energy: 1.423 local terms energy: -159.689820 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: -126.000 (S_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: 90 Temperature: 0.900000 Total energy: -701.957959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.957959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.957959 (E_RNA) where: Base-Base interactions energy: -413.014 where: short stacking energy: -155.037 Base-Backbone interact. energy: 1.227 local terms energy: -164.170595 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -703.572404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.572404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.572404 (E_RNA) where: Base-Base interactions energy: -412.564 where: short stacking energy: -156.679 Base-Backbone interact. energy: 1.427 local terms energy: -166.435173 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -692.186085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.186085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.186085 (E_RNA) where: Base-Base interactions energy: -403.820 where: short stacking energy: -150.189 Base-Backbone interact. energy: 1.673 local terms energy: -164.038278 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -691.300861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.300861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.300861 (E_RNA) where: Base-Base interactions energy: -398.737 where: short stacking energy: -158.407 Base-Backbone interact. energy: 1.251 local terms energy: -167.815286 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: -126.000 (S_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: 90 Temperature: 1.100000 Total energy: -690.857858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.857858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.857858 (E_RNA) where: Base-Base interactions energy: -395.661 where: short stacking energy: -152.794 Base-Backbone interact. energy: 1.383 local terms energy: -170.580148 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: -126.000 (S_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: 90 Temperature: 1.150000 Total energy: -685.913490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.913490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.913490 (E_RNA) where: Base-Base interactions energy: -397.959 where: short stacking energy: -153.047 Base-Backbone interact. energy: 1.429 local terms energy: -163.383402 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -679.700628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.700628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.700628 (E_RNA) where: Base-Base interactions energy: -389.504 where: short stacking energy: -144.908 Base-Backbone interact. energy: 1.477 local terms energy: -165.673567 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: -126.000 (S_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: 90 Temperature: 1.250000 Total energy: -683.337977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.337977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.337977 (E_RNA) where: Base-Base interactions energy: -394.934 where: short stacking energy: -155.284 Base-Backbone interact. energy: 1.435 local terms energy: -163.838230 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: -126.000 (S_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: 90 Temperature: 1.300000 Total energy: -684.478301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.478301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.478301 (E_RNA) where: Base-Base interactions energy: -395.381 where: short stacking energy: -151.962 Base-Backbone interact. energy: 1.260 local terms energy: -164.357239 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: -126.000 (S_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: 90 Temperature: 1.350000 Total energy: -678.406701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.406701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.406701 (E_RNA) where: Base-Base interactions energy: -393.568 where: short stacking energy: -151.152 Base-Backbone interact. energy: 4.060 local terms energy: -162.898778 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: -126.000 (S_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: 91 Temperature: 0.900000 Total energy: -700.681556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.681556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.681556 (E_RNA) where: Base-Base interactions energy: -404.908 where: short stacking energy: -158.169 Base-Backbone interact. energy: 1.624 local terms energy: -171.396938 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: -126.000 (S_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: -703.331036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.331036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.331036 (E_RNA) where: Base-Base interactions energy: -412.250 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.070 local terms energy: -165.011046 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -702.968045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.968045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.968045 (E_RNA) where: Base-Base interactions energy: -413.108 where: short stacking energy: -158.615 Base-Backbone interact. energy: 0.878 local terms energy: -164.738087 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: -126.000 (S_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: 91 Temperature: 1.050000 Total energy: -691.927630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.927630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.927630 (E_RNA) where: Base-Base interactions energy: -400.896 where: short stacking energy: -156.253 Base-Backbone interact. energy: 0.156 local terms energy: -165.188393 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -694.575271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.575271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.575271 (E_RNA) where: Base-Base interactions energy: -405.252 where: short stacking energy: -157.883 Base-Backbone interact. energy: 1.437 local terms energy: -164.760209 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -675.922046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.922046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.722046 (E_RNA) where: Base-Base interactions energy: -391.888 where: short stacking energy: -146.622 Base-Backbone interact. energy: 0.693 local terms energy: -160.526884 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -680.371260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.371260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.371260 (E_RNA) where: Base-Base interactions energy: -392.525 where: short stacking energy: -150.894 Base-Backbone interact. energy: 2.156 local terms energy: -164.002712 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: -126.000 (S_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: 91 Temperature: 1.250000 Total energy: -674.187299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.187299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.987299 (E_RNA) where: Base-Base interactions energy: -389.039 where: short stacking energy: -150.353 Base-Backbone interact. energy: 1.481 local terms energy: -162.429333 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -674.154645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.154645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.954645 (E_RNA) where: Base-Base interactions energy: -392.803 where: short stacking energy: -152.827 Base-Backbone interact. energy: 1.271 local terms energy: -158.422778 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -679.536205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.536205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.536205 (E_RNA) where: Base-Base interactions energy: -390.358 where: short stacking energy: -154.421 Base-Backbone interact. energy: 1.446 local terms energy: -164.623932 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -705.011665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.011665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.011665 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -157.079 Base-Backbone interact. energy: -0.916 local terms energy: -168.946435 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: -126.000 (S_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: 92 Temperature: 0.950000 Total energy: -699.256108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.256108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.056108 (E_RNA) where: Base-Base interactions energy: -406.018 where: short stacking energy: -161.826 Base-Backbone interact. energy: 1.441 local terms energy: -170.479085 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -691.274349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.274349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.274349 (E_RNA) where: Base-Base interactions energy: -399.094 where: short stacking energy: -152.757 Base-Backbone interact. energy: 1.274 local terms energy: -167.453498 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: -126.000 (S_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: 92 Temperature: 1.050000 Total energy: -694.886036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.886036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.886036 (E_RNA) where: Base-Base interactions energy: -403.951 where: short stacking energy: -151.360 Base-Backbone interact. energy: 1.416 local terms energy: -166.350799 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: -126.000 (S_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: -683.902594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.902594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.902594 (E_RNA) where: Base-Base interactions energy: -399.421 where: short stacking energy: -147.829 Base-Backbone interact. energy: 1.132 local terms energy: -159.613924 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -688.898366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.898366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.898366 (E_RNA) where: Base-Base interactions energy: -403.468 where: short stacking energy: -152.435 Base-Backbone interact. energy: 0.443 local terms energy: -159.874270 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -11.775 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: -126.000 (S_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: 92 Temperature: 1.200000 Total energy: -685.433504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.433504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.433504 (E_RNA) where: Base-Base interactions energy: -399.244 where: short stacking energy: -147.632 Base-Backbone interact. energy: 1.173 local terms energy: -161.362534 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -683.077791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.077791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.077791 (E_RNA) where: Base-Base interactions energy: -393.550 where: short stacking energy: -144.173 Base-Backbone interact. energy: 1.131 local terms energy: -164.658408 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: -126.000 (S_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: 92 Temperature: 1.300000 Total energy: -678.494608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.494608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.494608 (E_RNA) where: Base-Base interactions energy: -392.368 where: short stacking energy: -145.974 Base-Backbone interact. energy: 0.522 local terms energy: -160.648632 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -681.262148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.262148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.262148 (E_RNA) where: Base-Base interactions energy: -390.434 where: short stacking energy: -148.177 Base-Backbone interact. energy: 1.196 local terms energy: -166.023452 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -696.804233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.804233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804233 (E_RNA) where: Base-Base interactions energy: -402.588 where: short stacking energy: -156.988 Base-Backbone interact. energy: 1.455 local terms energy: -169.670879 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: -126.000 (S_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: 93 Temperature: 0.950000 Total energy: -701.428848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.428848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.428848 (E_RNA) where: Base-Base interactions energy: -408.097 where: short stacking energy: -157.259 Base-Backbone interact. energy: 1.301 local terms energy: -168.632520 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: -126.000 (S_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: 93 Temperature: 1.000000 Total energy: -692.864689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.864689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.864689 (E_RNA) where: Base-Base interactions energy: -402.376 where: short stacking energy: -148.723 Base-Backbone interact. energy: 0.490 local terms energy: -164.978298 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: -126.000 (S_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: 93 Temperature: 1.050000 Total energy: -697.188526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.188526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.188526 (E_RNA) where: Base-Base interactions energy: -412.080 where: short stacking energy: -157.011 Base-Backbone interact. energy: 1.417 local terms energy: -160.525109 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: -126.000 (S_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: 93 Temperature: 1.100000 Total energy: -691.730527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.730527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.730527 (E_RNA) where: Base-Base interactions energy: -407.759 where: short stacking energy: -154.142 Base-Backbone interact. energy: 1.450 local terms energy: -159.421870 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: -126.000 (S_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: 93 Temperature: 1.150000 Total energy: -691.859122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.859122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.859122 (E_RNA) where: Base-Base interactions energy: -402.953 where: short stacking energy: -151.258 Base-Backbone interact. energy: 1.103 local terms energy: -164.009380 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -689.623755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.623755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.623755 (E_RNA) where: Base-Base interactions energy: -403.246 where: short stacking energy: -149.678 Base-Backbone interact. energy: 0.945 local terms energy: -161.323559 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -679.595107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.595107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.595107 (E_RNA) where: Base-Base interactions energy: -394.322 where: short stacking energy: -148.290 Base-Backbone interact. energy: 1.632 local terms energy: -160.905228 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -11.654 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: -126.000 (S_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: 93 Temperature: 1.300000 Total energy: -693.566117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.566117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.566117 (E_RNA) where: Base-Base interactions energy: -405.938 where: short stacking energy: -144.567 Base-Backbone interact. energy: 1.395 local terms energy: -163.023723 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -669.723306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.723306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.723306 (E_RNA) where: Base-Base interactions energy: -388.500 where: short stacking energy: -149.689 Base-Backbone interact. energy: 1.363 local terms energy: -156.586140 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -9.754 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: -126.000 (S_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: 94 Temperature: 0.900000 Total energy: -699.930913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.930913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.930913 (E_RNA) where: Base-Base interactions energy: -408.550 where: short stacking energy: -158.971 Base-Backbone interact. energy: 1.523 local terms energy: -166.903351 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: -126.000 (S_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: -691.649809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.649809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.649809 (E_RNA) where: Base-Base interactions energy: -402.589 where: short stacking energy: -155.207 Base-Backbone interact. energy: 1.436 local terms energy: -164.496316 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: -126.000 (S_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: 94 Temperature: 1.000000 Total energy: -700.873805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.873805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.873805 (E_RNA) where: Base-Base interactions energy: -408.927 where: short stacking energy: -156.628 Base-Backbone interact. energy: 1.433 local terms energy: -167.379758 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: -126.000 (S_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: 94 Temperature: 1.050000 Total energy: -699.445032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.445032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.445032 (E_RNA) where: Base-Base interactions energy: -402.009 where: short stacking energy: -158.661 Base-Backbone interact. energy: 1.109 local terms energy: -172.544505 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: -126.000 (S_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: 94 Temperature: 1.100000 Total energy: -702.829352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.829352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.829352 (E_RNA) where: Base-Base interactions energy: -413.179 where: short stacking energy: -153.577 Base-Backbone interact. energy: 1.433 local terms energy: -165.083197 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -688.772603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.772603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.772603 (E_RNA) where: Base-Base interactions energy: -406.313 where: short stacking energy: -148.542 Base-Backbone interact. energy: 1.666 local terms energy: -158.126202 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -680.702493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.702493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.702493 (E_RNA) where: Base-Base interactions energy: -389.437 where: short stacking energy: -145.788 Base-Backbone interact. energy: 0.741 local terms energy: -166.005795 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -681.416996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.416996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.416996 (E_RNA) where: Base-Base interactions energy: -391.815 where: short stacking energy: -150.709 Base-Backbone interact. energy: 0.930 local terms energy: -164.532276 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -680.206799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.206799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.206799 (E_RNA) where: Base-Base interactions energy: -392.023 where: short stacking energy: -149.858 Base-Backbone interact. energy: 0.961 local terms energy: -163.144206 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: -126.000 (S_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: 94 Temperature: 1.350000 Total energy: -679.747449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.747449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.747449 (E_RNA) where: Base-Base interactions energy: -389.106 where: short stacking energy: -151.061 Base-Backbone interact. energy: 1.429 local terms energy: -166.070949 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: -126.000 (S_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: 95 Temperature: 0.900000 Total energy: -700.000432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.000432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.000432 (E_RNA) where: Base-Base interactions energy: -408.102 where: short stacking energy: -157.601 Base-Backbone interact. energy: 0.623 local terms energy: -166.521473 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: -126.000 (S_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: 95 Temperature: 0.950000 Total energy: -705.135360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.135360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.135360 (E_RNA) where: Base-Base interactions energy: -410.966 where: short stacking energy: -159.032 Base-Backbone interact. energy: 0.545 local terms energy: -168.713715 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -699.425321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.425321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.425321 (E_RNA) where: Base-Base interactions energy: -407.944 where: short stacking energy: -158.907 Base-Backbone interact. energy: 1.160 local terms energy: -166.641452 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -10.356 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -695.875636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.875636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.875636 (E_RNA) where: Base-Base interactions energy: -406.954 where: short stacking energy: -151.661 Base-Backbone interact. energy: 0.960 local terms energy: -163.881415 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: -126.000 (S_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: 95 Temperature: 1.100000 Total energy: -700.912000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.912000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.912000 (E_RNA) where: Base-Base interactions energy: -409.436 where: short stacking energy: -159.743 Base-Backbone interact. energy: 3.399 local terms energy: -168.875436 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -679.595674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.595674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.595674 (E_RNA) where: Base-Base interactions energy: -392.441 where: short stacking energy: -146.552 Base-Backbone interact. energy: 1.442 local terms energy: -162.596826 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -687.979390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.979390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.979390 (E_RNA) where: Base-Base interactions energy: -396.476 where: short stacking energy: -159.006 Base-Backbone interact. energy: 1.318 local terms energy: -166.821117 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -686.392641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.392641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.392641 (E_RNA) where: Base-Base interactions energy: -396.630 where: short stacking energy: -148.134 Base-Backbone interact. energy: 1.389 local terms energy: -165.151974 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: -126.000 (S_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: 95 Temperature: 1.300000 Total energy: -690.935889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.935889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.935889 (E_RNA) where: Base-Base interactions energy: -403.422 where: short stacking energy: -148.261 Base-Backbone interact. energy: 0.567 local terms energy: -162.081254 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: -126.000 (S_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: 95 Temperature: 1.350000 Total energy: -675.706179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.706179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.706179 (E_RNA) where: Base-Base interactions energy: -391.281 where: short stacking energy: -140.065 Base-Backbone interact. energy: 1.366 local terms energy: -159.791317 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: -126.000 (S_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: 96 Temperature: 0.900000 Total energy: -703.684332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.684332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.684332 (E_RNA) where: Base-Base interactions energy: -414.980 where: short stacking energy: -154.627 Base-Backbone interact. energy: 1.480 local terms energy: -164.184600 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: -126.000 (S_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: 96 Temperature: 0.950000 Total energy: -700.886418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.886418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.886418 (E_RNA) where: Base-Base interactions energy: -412.018 where: short stacking energy: -158.296 Base-Backbone interact. energy: 1.276 local terms energy: -164.144213 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -703.815709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.815709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.815709 (E_RNA) where: Base-Base interactions energy: -410.239 where: short stacking energy: -152.328 Base-Backbone interact. energy: 1.340 local terms energy: -168.917203 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -698.737776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.737776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.737776 (E_RNA) where: Base-Base interactions energy: -407.588 where: short stacking energy: -158.375 Base-Backbone interact. energy: 1.060 local terms energy: -166.209560 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -686.981777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.981777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.981777 (E_RNA) where: Base-Base interactions energy: -398.550 where: short stacking energy: -156.143 Base-Backbone interact. energy: 1.453 local terms energy: -163.884668 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: -126.000 (S_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: 96 Temperature: 1.150000 Total energy: -674.431243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.431243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.431243 (E_RNA) where: Base-Base interactions energy: -385.423 where: short stacking energy: -150.713 Base-Backbone interact. energy: 1.372 local terms energy: -164.380412 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -685.555661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.555661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.555661 (E_RNA) where: Base-Base interactions energy: -395.178 where: short stacking energy: -150.407 Base-Backbone interact. energy: 1.364 local terms energy: -165.742250 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -683.785106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.785106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.585106 (E_RNA) where: Base-Base interactions energy: -394.825 where: short stacking energy: -154.579 Base-Backbone interact. energy: 1.362 local terms energy: -166.122713 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -41.955 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -683.188110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.188110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.188110 (E_RNA) where: Base-Base interactions energy: -393.434 where: short stacking energy: -150.724 Base-Backbone interact. energy: 0.952 local terms energy: -164.706853 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -41.810 Dist. restrs. and SS energy: -126.000 (S_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: 96 Temperature: 1.350000 Total energy: -685.206952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.206952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.206952 (E_RNA) where: Base-Base interactions energy: -398.628 where: short stacking energy: -151.639 Base-Backbone interact. energy: 1.402 local terms energy: -161.981273 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: -126.000 (S_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: 97 Temperature: 0.900000 Total energy: -703.871403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.871403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.871403 (E_RNA) where: Base-Base interactions energy: -411.803 where: short stacking energy: -158.032 Base-Backbone interact. energy: -0.026 local terms energy: -166.042490 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -699.410181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.410181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.410181 (E_RNA) where: Base-Base interactions energy: -405.345 where: short stacking energy: -154.717 Base-Backbone interact. energy: 1.433 local terms energy: -169.498756 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: -126.000 (S_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: 97 Temperature: 1.000000 Total energy: -697.988407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.988407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.988407 (E_RNA) where: Base-Base interactions energy: -408.522 where: short stacking energy: -154.768 Base-Backbone interact. energy: 1.436 local terms energy: -164.902523 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -691.400185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.400185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.400185 (E_RNA) where: Base-Base interactions energy: -397.206 where: short stacking energy: -150.614 Base-Backbone interact. energy: 1.423 local terms energy: -169.616774 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -694.583402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.583402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.583402 (E_RNA) where: Base-Base interactions energy: -402.420 where: short stacking energy: -156.422 Base-Backbone interact. energy: 0.794 local terms energy: -166.957467 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -691.675404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.675404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.675404 (E_RNA) where: Base-Base interactions energy: -395.762 where: short stacking energy: -155.283 Base-Backbone interact. energy: 1.106 local terms energy: -171.019767 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: -126.000 (S_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: 97 Temperature: 1.200000 Total energy: -689.178689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.178689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.178689 (E_RNA) where: Base-Base interactions energy: -399.272 where: short stacking energy: -150.750 Base-Backbone interact. energy: 0.394 local terms energy: -164.300732 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -682.418167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.418167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.418167 (E_RNA) where: Base-Base interactions energy: -390.390 where: short stacking energy: -149.397 Base-Backbone interact. energy: 1.448 local terms energy: -167.476289 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -681.453284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.453284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.453284 (E_RNA) where: Base-Base interactions energy: -394.824 where: short stacking energy: -154.033 Base-Backbone interact. energy: 1.820 local terms energy: -162.449917 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: -126.000 (S_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: 97 Temperature: 1.350000 Total energy: -686.950055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.950055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.950055 (E_RNA) where: Base-Base interactions energy: -400.577 where: short stacking energy: -156.346 Base-Backbone interact. energy: 1.118 local terms energy: -161.491057 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -12.317 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -700.366972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.366972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.366972 (E_RNA) where: Base-Base interactions energy: -402.271 where: short stacking energy: -160.495 Base-Backbone interact. energy: 0.239 local terms energy: -172.334722 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: -126.000 (S_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: 98 Temperature: 0.950000 Total energy: -703.614064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.614064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.614064 (E_RNA) where: Base-Base interactions energy: -412.690 where: short stacking energy: -157.898 Base-Backbone interact. energy: 1.498 local terms energy: -166.422300 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -696.874570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.874570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.874570 (E_RNA) where: Base-Base interactions energy: -403.575 where: short stacking energy: -155.186 Base-Backbone interact. energy: 1.364 local terms energy: -168.663481 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: -126.000 (S_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: 98 Temperature: 1.050000 Total energy: -693.536735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.536735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.536735 (E_RNA) where: Base-Base interactions energy: -404.109 where: short stacking energy: -156.587 Base-Backbone interact. energy: 1.442 local terms energy: -164.869934 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -697.505079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.505079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.505079 (E_RNA) where: Base-Base interactions energy: -404.386 where: short stacking energy: -154.433 Base-Backbone interact. energy: 1.408 local terms energy: -168.527133 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -689.059482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.059482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.059482 (E_RNA) where: Base-Base interactions energy: -397.649 where: short stacking energy: -153.758 Base-Backbone interact. energy: 1.336 local terms energy: -166.746651 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -693.361549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.361549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.361549 (E_RNA) where: Base-Base interactions energy: -400.602 where: short stacking energy: -159.690 Base-Backbone interact. energy: 0.902 local terms energy: -167.661870 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: -126.000 (S_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: 98 Temperature: 1.250000 Total energy: -686.665158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.665158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.665158 (E_RNA) where: Base-Base interactions energy: -396.350 where: short stacking energy: -154.641 Base-Backbone interact. energy: 1.285 local terms energy: -165.599605 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: -126.000 (S_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: 98 Temperature: 1.300000 Total energy: -680.760996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.760996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.760996 (E_RNA) where: Base-Base interactions energy: -396.583 where: short stacking energy: -147.954 Base-Backbone interact. energy: 1.449 local terms energy: -159.626966 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -683.351105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.351105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.151105 (E_RNA) where: Base-Base interactions energy: -397.888 where: short stacking energy: -156.630 Base-Backbone interact. energy: 1.402 local terms energy: -162.664703 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -697.585493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.585493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.585493 (E_RNA) where: Base-Base interactions energy: -400.064 where: short stacking energy: -155.932 Base-Backbone interact. energy: 1.474 local terms energy: -172.994960 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: -126.000 (S_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: 99 Temperature: 0.950000 Total energy: -694.366138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.366138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.366138 (E_RNA) where: Base-Base interactions energy: -400.891 where: short stacking energy: -158.934 Base-Backbone interact. energy: 1.971 local terms energy: -169.446067 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: -126.000 (S_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: 99 Temperature: 1.000000 Total energy: -695.968542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.968542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.968542 (E_RNA) where: Base-Base interactions energy: -403.540 where: short stacking energy: -154.848 Base-Backbone interact. energy: 1.436 local terms energy: -167.864152 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: -126.000 (S_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: 99 Temperature: 1.050000 Total energy: -696.545359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.545359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.545359 (E_RNA) where: Base-Base interactions energy: -406.593 where: short stacking energy: -150.555 Base-Backbone interact. energy: 1.420 local terms energy: -165.372169 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: -126.000 (S_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: 99 Temperature: 1.100000 Total energy: -695.446402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.446402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.446402 (E_RNA) where: Base-Base interactions energy: -402.688 where: short stacking energy: -156.900 Base-Backbone interact. energy: 0.407 local terms energy: -167.165440 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -691.627643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.627643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.627643 (E_RNA) where: Base-Base interactions energy: -401.772 where: short stacking energy: -157.051 Base-Backbone interact. energy: 1.358 local terms energy: -165.213592 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -45.324 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -679.649147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.649147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.649147 (E_RNA) where: Base-Base interactions energy: -396.362 where: short stacking energy: -154.580 Base-Backbone interact. energy: 1.436 local terms energy: -158.723424 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -680.196030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.196030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.196030 (E_RNA) where: Base-Base interactions energy: -395.543 where: short stacking energy: -148.212 Base-Backbone interact. energy: 1.401 local terms energy: -160.053230 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -683.296439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.296439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.096439 (E_RNA) where: Base-Base interactions energy: -398.149 where: short stacking energy: -153.870 Base-Backbone interact. energy: 1.426 local terms energy: -162.373834 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -691.745234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.745234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.745234 (E_RNA) where: Base-Base interactions energy: -406.396 where: short stacking energy: -150.558 Base-Backbone interact. energy: 1.428 local terms energy: -160.776667 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -11.481 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -695.841108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.841108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.841108 (E_RNA) where: Base-Base interactions energy: -406.748 where: short stacking energy: -156.471 Base-Backbone interact. energy: 1.422 local terms energy: -164.515369 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -12.513 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -698.598769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.598769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.598769 (E_RNA) where: Base-Base interactions energy: -401.729 where: short stacking energy: -154.686 Base-Backbone interact. energy: 1.470 local terms energy: -172.339703 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: -126.000 (S_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: 100 Temperature: 1.000000 Total energy: -690.721879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.721879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.721879 (E_RNA) where: Base-Base interactions energy: -398.205 where: short stacking energy: -154.347 Base-Backbone interact. energy: 1.446 local terms energy: -167.963654 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: -126.000 (S_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: 100 Temperature: 1.050000 Total energy: -685.133767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.133767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.133767 (E_RNA) where: Base-Base interactions energy: -397.938 where: short stacking energy: -151.919 Base-Backbone interact. energy: 0.672 local terms energy: -161.868412 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -685.129846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.129846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.129846 (E_RNA) where: Base-Base interactions energy: -395.261 where: short stacking energy: -149.425 Base-Backbone interact. energy: 1.435 local terms energy: -165.303840 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -695.234025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.234025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.234025 (E_RNA) where: Base-Base interactions energy: -400.519 where: short stacking energy: -160.906 Base-Backbone interact. energy: 1.459 local terms energy: -170.174510 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: -126.000 (S_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: -677.495393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.495393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.495393 (E_RNA) where: Base-Base interactions energy: -387.191 where: short stacking energy: -150.674 Base-Backbone interact. energy: 1.207 local terms energy: -165.511213 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -11.832 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: -126.000 (S_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: 100 Temperature: 1.250000 Total energy: -674.957202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.957202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.957202 (E_RNA) where: Base-Base interactions energy: -386.463 where: short stacking energy: -153.404 Base-Backbone interact. energy: 1.358 local terms energy: -163.852829 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -687.086343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.086343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.086343 (E_RNA) where: Base-Base interactions energy: -397.202 where: short stacking energy: -151.131 Base-Backbone interact. energy: 1.423 local terms energy: -165.307643 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -671.085976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.085976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.885976 (E_RNA) where: Base-Base interactions energy: -387.319 where: short stacking energy: -149.372 Base-Backbone interact. energy: 1.434 local terms energy: -161.001415 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -694.579628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.579628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.579628 (E_RNA) where: Base-Base interactions energy: -403.129 where: short stacking energy: -156.634 Base-Backbone interact. energy: 1.418 local terms energy: -166.868757 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -707.360989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.360989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.160989 (E_RNA) where: Base-Base interactions energy: -418.119 where: short stacking energy: -153.774 Base-Backbone interact. energy: 2.173 local terms energy: -167.215006 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -694.324697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.324697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.324697 (E_RNA) where: Base-Base interactions energy: -404.667 where: short stacking energy: -157.464 Base-Backbone interact. energy: 1.485 local terms energy: -165.142199 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: -126.000 (S_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: 101 Temperature: 1.050000 Total energy: -691.009260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.009260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.009260 (E_RNA) where: Base-Base interactions energy: -401.099 where: short stacking energy: -150.378 Base-Backbone interact. energy: 1.123 local terms energy: -165.033079 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -687.189897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.189897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.189897 (E_RNA) where: Base-Base interactions energy: -394.620 where: short stacking energy: -151.838 Base-Backbone interact. energy: 1.976 local terms energy: -168.545837 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: -126.000 (S_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: 101 Temperature: 1.150000 Total energy: -688.920258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.920258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.920258 (E_RNA) where: Base-Base interactions energy: -398.658 where: short stacking energy: -153.870 Base-Backbone interact. energy: 1.439 local terms energy: -165.701434 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: -126.000 (S_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: -686.026779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.026779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.026779 (E_RNA) where: Base-Base interactions energy: -395.399 where: short stacking energy: -153.376 Base-Backbone interact. energy: 0.431 local terms energy: -165.058872 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -693.842612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.842612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.842612 (E_RNA) where: Base-Base interactions energy: -399.050 where: short stacking energy: -154.990 Base-Backbone interact. energy: -0.813 local terms energy: -167.980183 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: -126.000 (S_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: 101 Temperature: 1.300000 Total energy: -684.538967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.538967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.538967 (E_RNA) where: Base-Base interactions energy: -405.772 where: short stacking energy: -156.558 Base-Backbone interact. energy: 1.404 local terms energy: -154.170511 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -676.736568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.736568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.736568 (E_RNA) where: Base-Base interactions energy: -388.395 where: short stacking energy: -150.386 Base-Backbone interact. energy: 0.436 local terms energy: -162.777076 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -714.194931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.194931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.194931 (E_RNA) where: Base-Base interactions energy: -422.417 where: short stacking energy: -157.734 Base-Backbone interact. energy: 1.822 local terms energy: -167.600063 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: -126.000 (S_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: 102 Temperature: 0.950000 Total energy: -696.893438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.893438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.893438 (E_RNA) where: Base-Base interactions energy: -405.425 where: short stacking energy: -161.002 Base-Backbone interact. energy: 1.444 local terms energy: -166.912125 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: -126.000 (S_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: 102 Temperature: 1.000000 Total energy: -696.149727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.149727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.149727 (E_RNA) where: Base-Base interactions energy: -402.714 where: short stacking energy: -158.762 Base-Backbone interact. energy: 2.395 local terms energy: -169.830652 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: -126.000 (S_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: 102 Temperature: 1.050000 Total energy: -695.097761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.097761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.097761 (E_RNA) where: Base-Base interactions energy: -403.997 where: short stacking energy: -157.300 Base-Backbone interact. energy: 1.456 local terms energy: -166.556849 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -12.353 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: -126.000 (S_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: 102 Temperature: 1.100000 Total energy: -690.909949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.909949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.909949 (E_RNA) where: Base-Base interactions energy: -399.040 where: short stacking energy: -149.296 Base-Backbone interact. energy: 0.783 local terms energy: -166.653056 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -685.213312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.213312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.213312 (E_RNA) where: Base-Base interactions energy: -393.666 where: short stacking energy: -152.625 Base-Backbone interact. energy: 1.891 local terms energy: -167.438272 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -691.441999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.441999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.441999 (E_RNA) where: Base-Base interactions energy: -410.022 where: short stacking energy: -152.313 Base-Backbone interact. energy: 1.419 local terms energy: -156.839317 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -9.757 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: -126.000 (S_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: -680.756657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.756657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.756657 (E_RNA) where: Base-Base interactions energy: -393.132 where: short stacking energy: -153.207 Base-Backbone interact. energy: 1.470 local terms energy: -163.094230 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -685.232372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.232372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.232372 (E_RNA) where: Base-Base interactions energy: -393.290 where: short stacking energy: -145.046 Base-Backbone interact. energy: 1.477 local terms energy: -167.418877 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -11.350 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: -126.000 (S_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: 102 Temperature: 1.350000 Total energy: -684.754773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.754773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.754773 (E_RNA) where: Base-Base interactions energy: -399.010 where: short stacking energy: -142.302 Base-Backbone interact. energy: 1.185 local terms energy: -160.929884 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -10.752 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -712.631161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.631161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.631161 (E_RNA) where: Base-Base interactions energy: -423.306 where: short stacking energy: -158.099 Base-Backbone interact. energy: 1.946 local terms energy: -165.271333 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: -126.000 (S_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: 103 Temperature: 0.950000 Total energy: -693.261425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.261425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.261425 (E_RNA) where: Base-Base interactions energy: -403.764 where: short stacking energy: -153.619 Base-Backbone interact. energy: 1.370 local terms energy: -164.867266 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -688.463651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.463651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.463651 (E_RNA) where: Base-Base interactions energy: -396.511 where: short stacking energy: -151.266 Base-Backbone interact. energy: 0.834 local terms energy: -166.786049 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: -126.000 (S_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: 103 Temperature: 1.050000 Total energy: -692.456695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.456695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.456695 (E_RNA) where: Base-Base interactions energy: -398.859 where: short stacking energy: -158.899 Base-Backbone interact. energy: 1.458 local terms energy: -169.055825 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: -126.000 (S_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: 103 Temperature: 1.100000 Total energy: -689.260717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.260717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.060717 (E_RNA) where: Base-Base interactions energy: -400.283 where: short stacking energy: -154.955 Base-Backbone interact. energy: 1.361 local terms energy: -166.138773 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -687.849098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.849098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.849098 (E_RNA) where: Base-Base interactions energy: -399.230 where: short stacking energy: -153.612 Base-Backbone interact. energy: 1.468 local terms energy: -164.087779 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -683.968259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.968259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.768259 (E_RNA) where: Base-Base interactions energy: -393.457 where: short stacking energy: -152.657 Base-Backbone interact. energy: 1.935 local terms energy: -168.247007 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -692.996239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.996239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.996239 (E_RNA) where: Base-Base interactions energy: -397.814 where: short stacking energy: -157.574 Base-Backbone interact. energy: 1.099 local terms energy: -170.281884 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: -126.000 (S_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: -673.419234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.419234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.419234 (E_RNA) where: Base-Base interactions energy: -386.442 where: short stacking energy: -146.968 Base-Backbone interact. energy: 1.857 local terms energy: -162.834468 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -11.775 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -41.706 Dist. restrs. and SS energy: -126.000 (S_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: 103 Temperature: 1.350000 Total energy: -681.961801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.961801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.961801 (E_RNA) where: Base-Base interactions energy: -391.366 where: short stacking energy: -154.380 Base-Backbone interact. energy: 1.340 local terms energy: -165.935433 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -706.636429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.636429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.636429 (E_RNA) where: Base-Base interactions energy: -414.471 where: short stacking energy: -152.481 Base-Backbone interact. energy: 1.427 local terms energy: -167.592142 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: -126.000 (S_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: 104 Temperature: 0.950000 Total energy: -693.970523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.970523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.970523 (E_RNA) where: Base-Base interactions energy: -403.484 where: short stacking energy: -147.686 Base-Backbone interact. energy: 1.441 local terms energy: -165.926755 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -682.525874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.525874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.525874 (E_RNA) where: Base-Base interactions energy: -395.502 where: short stacking energy: -153.868 Base-Backbone interact. energy: 1.402 local terms energy: -162.426204 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: -126.000 (S_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: 104 Temperature: 1.050000 Total energy: -682.646238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.646238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.646238 (E_RNA) where: Base-Base interactions energy: -393.086 where: short stacking energy: -153.337 Base-Backbone interact. energy: 1.451 local terms energy: -165.011459 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: -126.000 (S_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: 104 Temperature: 1.100000 Total energy: -696.041428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.041428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.041428 (E_RNA) where: Base-Base interactions energy: -401.170 where: short stacking energy: -158.181 Base-Backbone interact. energy: 1.416 local terms energy: -170.287825 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -680.959189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.959189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.959189 (E_RNA) where: Base-Base interactions energy: -395.109 where: short stacking energy: -147.357 Base-Backbone interact. energy: 1.431 local terms energy: -161.281257 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -689.350820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.350820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.350820 (E_RNA) where: Base-Base interactions energy: -399.852 where: short stacking energy: -154.920 Base-Backbone interact. energy: 1.166 local terms energy: -164.664170 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -671.071277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.071277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.071277 (E_RNA) where: Base-Base interactions energy: -388.881 where: short stacking energy: -147.901 Base-Backbone interact. energy: 1.462 local terms energy: -157.652597 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: -126.000 (S_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: 104 Temperature: 1.300000 Total energy: -682.159077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.159077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.159077 (E_RNA) where: Base-Base interactions energy: -399.373 where: short stacking energy: -155.394 Base-Backbone interact. energy: 2.535 local terms energy: -159.321203 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: -126.000 (S_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: 104 Temperature: 1.350000 Total energy: -683.819193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.819193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.819193 (E_RNA) where: Base-Base interactions energy: -393.927 where: short stacking energy: -147.249 Base-Backbone interact. energy: 0.717 local terms energy: -164.608898 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -703.439031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.439031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.439031 (E_RNA) where: Base-Base interactions energy: -412.163 where: short stacking energy: -154.525 Base-Backbone interact. energy: 1.420 local terms energy: -166.696387 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: -126.000 (S_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: 105 Temperature: 0.950000 Total energy: -687.540439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.540439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.540439 (E_RNA) where: Base-Base interactions energy: -398.569 where: short stacking energy: -156.662 Base-Backbone interact. energy: 2.147 local terms energy: -165.118447 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: -126.000 (S_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: 105 Temperature: 1.000000 Total energy: -692.098648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.098648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.098648 (E_RNA) where: Base-Base interactions energy: -402.278 where: short stacking energy: -152.503 Base-Backbone interact. energy: 1.497 local terms energy: -165.317633 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: -126.000 (S_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: 105 Temperature: 1.050000 Total energy: -700.390885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.390885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.390885 (E_RNA) where: Base-Base interactions energy: -411.229 where: short stacking energy: -152.252 Base-Backbone interact. energy: 2.472 local terms energy: -165.634339 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: -126.000 (S_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: 105 Temperature: 1.100000 Total energy: -689.452934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.452934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.452934 (E_RNA) where: Base-Base interactions energy: -399.311 where: short stacking energy: -156.956 Base-Backbone interact. energy: 1.413 local terms energy: -165.554118 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -694.143286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.143286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.143286 (E_RNA) where: Base-Base interactions energy: -401.290 where: short stacking energy: -152.989 Base-Backbone interact. energy: 0.701 local terms energy: -167.553919 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -684.784350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.784350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.384350 (E_RNA) where: Base-Base interactions energy: -396.457 where: short stacking energy: -155.018 Base-Backbone interact. energy: 1.605 local terms energy: -167.531709 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -680.283680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.283680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.283680 (E_RNA) where: Base-Base interactions energy: -392.227 where: short stacking energy: -145.386 Base-Backbone interact. energy: 1.526 local terms energy: -163.583396 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: -126.000 (S_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: 105 Temperature: 1.300000 Total energy: -685.606200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.606200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.606200 (E_RNA) where: Base-Base interactions energy: -392.664 where: short stacking energy: -156.227 Base-Backbone interact. energy: 1.474 local terms energy: -168.416142 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: -126.000 (S_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: 105 Temperature: 1.350000 Total energy: -675.418453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.418453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.418453 (E_RNA) where: Base-Base interactions energy: -395.042 where: short stacking energy: -151.363 Base-Backbone interact. energy: 1.326 local terms energy: -155.702710 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -709.459984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.459984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.459984 (E_RNA) where: Base-Base interactions energy: -420.383 where: short stacking energy: -155.848 Base-Backbone interact. energy: 1.726 local terms energy: -164.802458 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: -126.000 (S_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: 106 Temperature: 0.950000 Total energy: -702.491844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.491844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.491844 (E_RNA) where: Base-Base interactions energy: -408.765 where: short stacking energy: -159.733 Base-Backbone interact. energy: 0.899 local terms energy: -168.625347 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: -126.000 (S_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: 106 Temperature: 1.000000 Total energy: -698.413767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.413767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.413767 (E_RNA) where: Base-Base interactions energy: -407.873 where: short stacking energy: -150.480 Base-Backbone interact. energy: 1.047 local terms energy: -165.588465 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -677.676169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.676169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.676169 (E_RNA) where: Base-Base interactions energy: -389.810 where: short stacking energy: -148.450 Base-Backbone interact. energy: 1.463 local terms energy: -163.329298 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -693.393616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.393616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.393616 (E_RNA) where: Base-Base interactions energy: -397.411 where: short stacking energy: -157.159 Base-Backbone interact. energy: 1.147 local terms energy: -171.129507 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: -126.000 (S_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: -678.027229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.027229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.027229 (E_RNA) where: Base-Base interactions energy: -397.229 where: short stacking energy: -146.799 Base-Backbone interact. energy: 1.435 local terms energy: -156.232911 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -682.160926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.160926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.160926 (E_RNA) where: Base-Base interactions energy: -393.385 where: short stacking energy: -154.254 Base-Backbone interact. energy: 1.342 local terms energy: -164.118134 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -665.168721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.168721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.168721 (E_RNA) where: Base-Base interactions energy: -382.847 where: short stacking energy: -146.614 Base-Backbone interact. energy: 1.172 local terms energy: -157.493913 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -10.367 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: -126.000 (S_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: 106 Temperature: 1.300000 Total energy: -680.176098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.176098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.176098 (E_RNA) where: Base-Base interactions energy: -395.275 where: short stacking energy: -144.216 Base-Backbone interact. energy: 1.451 local terms energy: -160.352399 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: -126.000 (S_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: 106 Temperature: 1.350000 Total energy: -677.801347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.801347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.801347 (E_RNA) where: Base-Base interactions energy: -393.365 where: short stacking energy: -147.182 Base-Backbone interact. energy: 1.603 local terms energy: -160.039984 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -709.770683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.770683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.570683 (E_RNA) where: Base-Base interactions energy: -424.292 where: short stacking energy: -155.588 Base-Backbone interact. energy: 3.181 local terms energy: -164.460099 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -702.811560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.811560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.811560 (E_RNA) where: Base-Base interactions energy: -408.020 where: short stacking energy: -159.907 Base-Backbone interact. energy: 0.099 local terms energy: -168.890798 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -695.788769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.788769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.788769 (E_RNA) where: Base-Base interactions energy: -408.400 where: short stacking energy: -152.210 Base-Backbone interact. energy: 1.093 local terms energy: -162.481308 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: -126.000 (S_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: 107 Temperature: 1.050000 Total energy: -707.838494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.838494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.838494 (E_RNA) where: Base-Base interactions energy: -418.896 where: short stacking energy: -153.753 Base-Backbone interact. energy: 2.547 local terms energy: -165.489990 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -680.384437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.384437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.384437 (E_RNA) where: Base-Base interactions energy: -392.020 where: short stacking energy: -150.138 Base-Backbone interact. energy: 1.404 local terms energy: -163.768352 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: -126.000 (S_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: 107 Temperature: 1.150000 Total energy: -697.765802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.765802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.765802 (E_RNA) where: Base-Base interactions energy: -407.244 where: short stacking energy: -149.915 Base-Backbone interact. energy: 1.364 local terms energy: -165.885937 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -11.067 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -683.696253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.696253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.696253 (E_RNA) where: Base-Base interactions energy: -396.690 where: short stacking energy: -155.758 Base-Backbone interact. energy: 1.445 local terms energy: -162.451900 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -10.669 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: -126.000 (S_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: 107 Temperature: 1.250000 Total energy: -676.128540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.128540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.128540 (E_RNA) where: Base-Base interactions energy: -388.952 where: short stacking energy: -155.972 Base-Backbone interact. energy: 1.404 local terms energy: -162.580911 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -674.578419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.578419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.578419 (E_RNA) where: Base-Base interactions energy: -384.968 where: short stacking energy: -149.632 Base-Backbone interact. energy: 1.144 local terms energy: -164.754650 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: -126.000 (S_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: 107 Temperature: 1.350000 Total energy: -680.716562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.716562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.716562 (E_RNA) where: Base-Base interactions energy: -390.324 where: short stacking energy: -147.767 Base-Backbone interact. energy: 1.008 local terms energy: -165.400774 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: -126.000 (S_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: 108 Temperature: 0.900000 Total energy: -701.872295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.872295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.872295 (E_RNA) where: Base-Base interactions energy: -410.423 where: short stacking energy: -158.596 Base-Backbone interact. energy: 1.440 local terms energy: -166.889694 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -694.748344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.748344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.748344 (E_RNA) where: Base-Base interactions energy: -401.433 where: short stacking energy: -159.337 Base-Backbone interact. energy: 1.468 local terms energy: -168.784052 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: -126.000 (S_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: 108 Temperature: 1.000000 Total energy: -696.287881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.287881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.287881 (E_RNA) where: Base-Base interactions energy: -408.987 where: short stacking energy: -150.814 Base-Backbone interact. energy: 2.372 local terms energy: -163.672949 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -691.072351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.072351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.072351 (E_RNA) where: Base-Base interactions energy: -398.136 where: short stacking energy: -160.109 Base-Backbone interact. energy: 1.455 local terms energy: -168.391164 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -691.684098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.684098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.684098 (E_RNA) where: Base-Base interactions energy: -401.320 where: short stacking energy: -157.663 Base-Backbone interact. energy: 2.094 local terms energy: -166.457423 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -687.208168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.208168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.208168 (E_RNA) where: Base-Base interactions energy: -398.838 where: short stacking energy: -152.878 Base-Backbone interact. energy: 2.072 local terms energy: -164.442577 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -684.353275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.353275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.153275 (E_RNA) where: Base-Base interactions energy: -394.255 where: short stacking energy: -151.839 Base-Backbone interact. energy: 1.351 local terms energy: -167.249497 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -673.077634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.077634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.877634 (E_RNA) where: Base-Base interactions energy: -390.591 where: short stacking energy: -147.443 Base-Backbone interact. energy: 1.472 local terms energy: -159.759346 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -681.313877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.313877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.313877 (E_RNA) where: Base-Base interactions energy: -392.151 where: short stacking energy: -150.254 Base-Backbone interact. energy: 1.380 local terms energy: -164.543413 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -42.859 Dist. restrs. and SS energy: -126.000 (S_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: 108 Temperature: 1.350000 Total energy: -681.160131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.160131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.160131 (E_RNA) where: Base-Base interactions energy: -395.280 where: short stacking energy: -148.958 Base-Backbone interact. energy: 1.155 local terms energy: -161.035949 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: -126.000 (S_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: 109 Temperature: 0.900000 Total energy: -706.005741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.005741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.005741 (E_RNA) where: Base-Base interactions energy: -415.230 where: short stacking energy: -156.580 Base-Backbone interact. energy: 1.771 local terms energy: -166.546769 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -703.692012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.692012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.692012 (E_RNA) where: Base-Base interactions energy: -408.570 where: short stacking energy: -157.129 Base-Backbone interact. energy: 0.615 local terms energy: -169.736875 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: -126.000 (S_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: 109 Temperature: 1.000000 Total energy: -697.327505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.327505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.327505 (E_RNA) where: Base-Base interactions energy: -401.073 where: short stacking energy: -158.321 Base-Backbone interact. energy: 1.476 local terms energy: -171.730742 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -691.985326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.985326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.985326 (E_RNA) where: Base-Base interactions energy: -400.315 where: short stacking energy: -153.074 Base-Backbone interact. energy: 1.451 local terms energy: -167.121036 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -686.639740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.639740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.639740 (E_RNA) where: Base-Base interactions energy: -396.706 where: short stacking energy: -155.463 Base-Backbone interact. energy: 1.239 local terms energy: -165.173132 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: -126.000 (S_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: -681.704542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.704542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.704542 (E_RNA) where: Base-Base interactions energy: -393.198 where: short stacking energy: -149.479 Base-Backbone interact. energy: 1.399 local terms energy: -163.905323 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -678.355803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.355803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.355803 (E_RNA) where: Base-Base interactions energy: -387.720 where: short stacking energy: -156.246 Base-Backbone interact. energy: 1.412 local terms energy: -166.048419 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -685.287417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.287417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.287417 (E_RNA) where: Base-Base interactions energy: -397.403 where: short stacking energy: -150.903 Base-Backbone interact. energy: 0.884 local terms energy: -162.768151 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: -126.000 (S_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: 109 Temperature: 1.300000 Total energy: -679.018781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.018781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.018781 (E_RNA) where: Base-Base interactions energy: -393.454 where: short stacking energy: -158.027 Base-Backbone interact. energy: 1.480 local terms energy: -161.044465 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: -126.000 (S_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: 109 Temperature: 1.350000 Total energy: -676.391407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.391407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.991407 (E_RNA) where: Base-Base interactions energy: -394.769 where: short stacking energy: -147.904 Base-Backbone interact. energy: 1.402 local terms energy: -160.624228 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -10.510 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -706.805858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.805858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.805858 (E_RNA) where: Base-Base interactions energy: -413.160 where: short stacking energy: -158.507 Base-Backbone interact. energy: 0.476 local terms energy: -168.122154 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -702.963290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.963290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.963290 (E_RNA) where: Base-Base interactions energy: -410.436 where: short stacking energy: -158.255 Base-Backbone interact. energy: 0.447 local terms energy: -166.974338 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -699.549240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.549240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.549240 (E_RNA) where: Base-Base interactions energy: -412.405 where: short stacking energy: -152.641 Base-Backbone interact. energy: 1.350 local terms energy: -162.494361 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -11.410 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: -126.000 (S_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: 110 Temperature: 1.050000 Total energy: -697.537221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.537221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.537221 (E_RNA) where: Base-Base interactions energy: -401.512 where: short stacking energy: -153.073 Base-Backbone interact. energy: 1.613 local terms energy: -171.638407 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: -126.000 (S_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: -691.988299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.988299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.988299 (E_RNA) where: Base-Base interactions energy: -403.608 where: short stacking energy: -157.490 Base-Backbone interact. energy: 1.440 local terms energy: -163.820145 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -686.418170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.418170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.218170 (E_RNA) where: Base-Base interactions energy: -402.563 where: short stacking energy: -150.522 Base-Backbone interact. energy: 1.792 local terms energy: -161.447120 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -674.103780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.103780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.103780 (E_RNA) where: Base-Base interactions energy: -389.178 where: short stacking energy: -147.926 Base-Backbone interact. energy: 1.513 local terms energy: -160.439413 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -684.648952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.648952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.648952 (E_RNA) where: Base-Base interactions energy: -402.249 where: short stacking energy: -151.916 Base-Backbone interact. energy: 1.128 local terms energy: -157.528073 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -690.649224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.649224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.649224 (E_RNA) where: Base-Base interactions energy: -404.451 where: short stacking energy: -151.070 Base-Backbone interact. energy: 1.250 local terms energy: -161.448405 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: -126.000 (S_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: 110 Temperature: 1.350000 Total energy: -681.555857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.555857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.555857 (E_RNA) where: Base-Base interactions energy: -392.243 where: short stacking energy: -145.977 Base-Backbone interact. energy: 1.146 local terms energy: -164.458231 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -697.370462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.370462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.370462 (E_RNA) where: Base-Base interactions energy: -405.093 where: short stacking energy: -155.634 Base-Backbone interact. energy: 1.450 local terms energy: -167.727657 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -695.625719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.625719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.625719 (E_RNA) where: Base-Base interactions energy: -406.467 where: short stacking energy: -150.223 Base-Backbone interact. energy: 1.139 local terms energy: -164.298327 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: -126.000 (S_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: 111 Temperature: 1.000000 Total energy: -699.324993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.324993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.324993 (E_RNA) where: Base-Base interactions energy: -409.548 where: short stacking energy: -157.972 Base-Backbone interact. energy: 3.309 local terms energy: -167.085850 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: -126.000 (S_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: -703.718105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.718105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.718105 (E_RNA) where: Base-Base interactions energy: -408.583 where: short stacking energy: -157.329 Base-Backbone interact. energy: 0.574 local terms energy: -169.709625 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: -126.000 (S_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: 111 Temperature: 1.100000 Total energy: -689.901122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.901122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.901122 (E_RNA) where: Base-Base interactions energy: -403.118 where: short stacking energy: -154.231 Base-Backbone interact. energy: 0.743 local terms energy: -161.525451 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -10.455 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -684.722518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.722518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.722518 (E_RNA) where: Base-Base interactions energy: -394.772 where: short stacking energy: -154.132 Base-Backbone interact. energy: 2.147 local terms energy: -166.097474 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -688.587354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.587354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.587354 (E_RNA) where: Base-Base interactions energy: -401.683 where: short stacking energy: -147.924 Base-Backbone interact. energy: 1.108 local terms energy: -162.012676 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -691.693731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.693731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.693731 (E_RNA) where: Base-Base interactions energy: -403.530 where: short stacking energy: -149.840 Base-Backbone interact. energy: 0.807 local terms energy: -162.970977 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -687.083238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.083238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.083238 (E_RNA) where: Base-Base interactions energy: -401.049 where: short stacking energy: -156.119 Base-Backbone interact. energy: 0.768 local terms energy: -160.801262 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: -126.000 (S_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: 111 Temperature: 1.350000 Total energy: -680.697928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.697928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.697928 (E_RNA) where: Base-Base interactions energy: -393.056 where: short stacking energy: -150.016 Base-Backbone interact. energy: 0.872 local terms energy: -162.514121 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -12.314 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -700.140315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.140315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.140315 (E_RNA) where: Base-Base interactions energy: -406.842 where: short stacking energy: -160.119 Base-Backbone interact. energy: 1.441 local terms energy: -168.738962 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -697.847507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.847507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.847507 (E_RNA) where: Base-Base interactions energy: -403.986 where: short stacking energy: -157.413 Base-Backbone interact. energy: 1.206 local terms energy: -169.067470 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: -126.000 (S_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: 112 Temperature: 1.000000 Total energy: -699.789238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.789238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.789238 (E_RNA) where: Base-Base interactions energy: -409.243 where: short stacking energy: -159.281 Base-Backbone interact. energy: 1.219 local terms energy: -165.765778 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -698.806839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.806839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.806839 (E_RNA) where: Base-Base interactions energy: -410.164 where: short stacking energy: -154.857 Base-Backbone interact. energy: 1.364 local terms energy: -164.007278 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -693.118980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.118980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.118980 (E_RNA) where: Base-Base interactions energy: -403.515 where: short stacking energy: -155.635 Base-Backbone interact. energy: 1.646 local terms energy: -165.249986 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: -126.000 (S_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: 112 Temperature: 1.150000 Total energy: -692.678217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.678217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.678217 (E_RNA) where: Base-Base interactions energy: -399.201 where: short stacking energy: -156.654 Base-Backbone interact. energy: 1.422 local terms energy: -168.899210 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -675.371858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.371858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.371858 (E_RNA) where: Base-Base interactions energy: -386.761 where: short stacking energy: -149.369 Base-Backbone interact. energy: 1.447 local terms energy: -164.057911 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -694.331337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.331337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.331337 (E_RNA) where: Base-Base interactions energy: -403.549 where: short stacking energy: -152.771 Base-Backbone interact. energy: 1.456 local terms energy: -166.237656 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: -126.000 (S_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: 112 Temperature: 1.300000 Total energy: -687.213557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.213557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.213557 (E_RNA) where: Base-Base interactions energy: -397.054 where: short stacking energy: -157.832 Base-Backbone interact. energy: 1.291 local terms energy: -165.450739 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -684.881749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.881749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.881749 (E_RNA) where: Base-Base interactions energy: -399.157 where: short stacking energy: -155.396 Base-Backbone interact. energy: 2.080 local terms energy: -161.804349 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -9.293 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -699.735510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.735510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.735510 (E_RNA) where: Base-Base interactions energy: -406.232 where: short stacking energy: -157.983 Base-Backbone interact. energy: 1.494 local terms energy: -168.996832 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: -126.000 (S_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: -697.850595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.850595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.850595 (E_RNA) where: Base-Base interactions energy: -400.898 where: short stacking energy: -159.258 Base-Backbone interact. energy: 1.269 local terms energy: -172.221648 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -695.038994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.038994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.038994 (E_RNA) where: Base-Base interactions energy: -399.519 where: short stacking energy: -155.276 Base-Backbone interact. energy: 0.151 local terms energy: -169.671037 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: -126.000 (S_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: 113 Temperature: 1.050000 Total energy: -693.510233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.510233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.510233 (E_RNA) where: Base-Base interactions energy: -402.972 where: short stacking energy: -150.417 Base-Backbone interact. energy: 1.772 local terms energy: -166.310065 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -692.399943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.399943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.399943 (E_RNA) where: Base-Base interactions energy: -403.052 where: short stacking energy: -152.379 Base-Backbone interact. energy: 1.736 local terms energy: -165.083414 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -696.593766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.593766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.393766 (E_RNA) where: Base-Base interactions energy: -406.585 where: short stacking energy: -159.872 Base-Backbone interact. energy: 1.372 local terms energy: -167.180885 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -685.051415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.051415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.051415 (E_RNA) where: Base-Base interactions energy: -393.722 where: short stacking energy: -153.432 Base-Backbone interact. energy: 1.478 local terms energy: -166.807969 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: -126.000 (S_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: 113 Temperature: 1.250000 Total energy: -678.242976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.242976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.242976 (E_RNA) where: Base-Base interactions energy: -387.413 where: short stacking energy: -148.337 Base-Backbone interact. energy: 0.726 local terms energy: -165.555853 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -691.595632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.595632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.595632 (E_RNA) where: Base-Base interactions energy: -398.380 where: short stacking energy: -157.473 Base-Backbone interact. energy: 1.418 local terms energy: -168.633937 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -680.173955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.173955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.173955 (E_RNA) where: Base-Base interactions energy: -396.995 where: short stacking energy: -149.808 Base-Backbone interact. energy: 1.302 local terms energy: -158.481308 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -11.280 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: -126.000 (S_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: -696.987803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.987803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.987803 (E_RNA) where: Base-Base interactions energy: -399.260 where: short stacking energy: -158.452 Base-Backbone interact. energy: 1.467 local terms energy: -173.194717 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -697.252516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.252516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.252516 (E_RNA) where: Base-Base interactions energy: -409.401 where: short stacking energy: -153.118 Base-Backbone interact. energy: 1.718 local terms energy: -163.570387 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: -126.000 (S_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: 114 Temperature: 1.000000 Total energy: -700.854556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.854556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.854556 (E_RNA) where: Base-Base interactions energy: -409.917 where: short stacking energy: -157.112 Base-Backbone interact. energy: 1.069 local terms energy: -166.006758 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -691.005506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.005506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.005506 (E_RNA) where: Base-Base interactions energy: -402.660 where: short stacking energy: -159.690 Base-Backbone interact. energy: 2.469 local terms energy: -164.814081 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -693.450209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.450209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.450209 (E_RNA) where: Base-Base interactions energy: -400.473 where: short stacking energy: -153.885 Base-Backbone interact. energy: 1.102 local terms energy: -168.079301 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -689.217016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.217016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.217016 (E_RNA) where: Base-Base interactions energy: -405.801 where: short stacking energy: -157.925 Base-Backbone interact. energy: 2.235 local terms energy: -159.651774 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: -126.000 (S_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: 114 Temperature: 1.200000 Total energy: -678.458620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.458620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.458620 (E_RNA) where: Base-Base interactions energy: -390.675 where: short stacking energy: -155.931 Base-Backbone interact. energy: 1.480 local terms energy: -163.263890 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -688.824384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.824384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.424384 (E_RNA) where: Base-Base interactions energy: -398.475 where: short stacking energy: -152.257 Base-Backbone interact. energy: 1.143 local terms energy: -169.092620 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -676.690102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.690102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.690102 (E_RNA) where: Base-Base interactions energy: -391.658 where: short stacking energy: -150.463 Base-Backbone interact. energy: 1.538 local terms energy: -160.570408 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -674.770261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.770261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.370261 (E_RNA) where: Base-Base interactions energy: -394.033 where: short stacking energy: -149.111 Base-Backbone interact. energy: 0.803 local terms energy: -159.140042 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -689.187522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.187522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.187522 (E_RNA) where: Base-Base interactions energy: -396.234 where: short stacking energy: -151.860 Base-Backbone interact. energy: 1.069 local terms energy: -168.022330 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: -126.000 (S_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: 115 Temperature: 0.950000 Total energy: -704.869447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.869447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.869447 (E_RNA) where: Base-Base interactions energy: -411.447 where: short stacking energy: -158.747 Base-Backbone interact. energy: 1.438 local terms energy: -168.860970 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -701.097232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.097232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.097232 (E_RNA) where: Base-Base interactions energy: -406.783 where: short stacking energy: -158.252 Base-Backbone interact. energy: -0.354 local terms energy: -167.960758 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -696.387319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.387319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.187319 (E_RNA) where: Base-Base interactions energy: -402.870 where: short stacking energy: -158.893 Base-Backbone interact. energy: 0.894 local terms energy: -170.211544 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -685.491766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.491766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.491766 (E_RNA) where: Base-Base interactions energy: -393.645 where: short stacking energy: -151.749 Base-Backbone interact. energy: 1.450 local terms energy: -167.296782 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: -126.000 (S_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: 115 Temperature: 1.150000 Total energy: -691.073592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.073592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.073592 (E_RNA) where: Base-Base interactions energy: -404.971 where: short stacking energy: -157.137 Base-Backbone interact. energy: 1.425 local terms energy: -161.527602 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -686.050736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.050736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.050736 (E_RNA) where: Base-Base interactions energy: -396.884 where: short stacking energy: -150.236 Base-Backbone interact. energy: 1.447 local terms energy: -164.613139 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -686.688227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.688227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.688227 (E_RNA) where: Base-Base interactions energy: -393.374 where: short stacking energy: -155.692 Base-Backbone interact. energy: 1.494 local terms energy: -168.807909 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -682.064730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.064730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.064730 (E_RNA) where: Base-Base interactions energy: -398.369 where: short stacking energy: -152.775 Base-Backbone interact. energy: 1.949 local terms energy: -159.645426 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -677.233947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.233947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.233947 (E_RNA) where: Base-Base interactions energy: -387.017 where: short stacking energy: -149.318 Base-Backbone interact. energy: 1.519 local terms energy: -165.735605 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: -126.000 (S_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: 116 Temperature: 0.900000 Total energy: -706.199508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.199508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.199508 (E_RNA) where: Base-Base interactions energy: -406.656 where: short stacking energy: -159.815 Base-Backbone interact. energy: 1.105 local terms energy: -174.648186 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: -126.000 (S_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: 116 Temperature: 0.950000 Total energy: -709.574698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.574698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.574698 (E_RNA) where: Base-Base interactions energy: -414.477 where: short stacking energy: -154.319 Base-Backbone interact. energy: 1.459 local terms energy: -170.555963 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -698.191967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.191967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.191967 (E_RNA) where: Base-Base interactions energy: -404.651 where: short stacking energy: -158.877 Base-Backbone interact. energy: 2.377 local terms energy: -169.917715 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -690.101329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.101329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.101329 (E_RNA) where: Base-Base interactions energy: -398.984 where: short stacking energy: -154.355 Base-Backbone interact. energy: 1.426 local terms energy: -166.542995 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -696.165777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.165777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.165777 (E_RNA) where: Base-Base interactions energy: -408.571 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.282 local terms energy: -161.312281 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -687.721513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.721513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.721513 (E_RNA) where: Base-Base interactions energy: -395.657 where: short stacking energy: -151.384 Base-Backbone interact. energy: 1.331 local terms energy: -167.395338 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -687.195612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.195612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.195612 (E_RNA) where: Base-Base interactions energy: -395.369 where: short stacking energy: -157.554 Base-Backbone interact. energy: 0.858 local terms energy: -166.684331 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -690.122143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.122143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.122143 (E_RNA) where: Base-Base interactions energy: -400.021 where: short stacking energy: -146.784 Base-Backbone interact. energy: 1.425 local terms energy: -165.526233 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -675.877481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.877481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.877481 (E_RNA) where: Base-Base interactions energy: -391.177 where: short stacking energy: -145.715 Base-Backbone interact. energy: 1.431 local terms energy: -160.131984 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -682.012618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.012618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.012618 (E_RNA) where: Base-Base interactions energy: -396.851 where: short stacking energy: -156.139 Base-Backbone interact. energy: 1.406 local terms energy: -160.567210 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: -126.000 (S_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: 117 Temperature: 0.900000 Total energy: -702.362983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.362983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.362983 (E_RNA) where: Base-Base interactions energy: -403.147 where: short stacking energy: -156.505 Base-Backbone interact. energy: 1.448 local terms energy: -174.663884 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: -126.000 (S_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: 117 Temperature: 0.950000 Total energy: -710.739454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.739454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.739454 (E_RNA) where: Base-Base interactions energy: -413.709 where: short stacking energy: -153.537 Base-Backbone interact. energy: 0.562 local terms energy: -171.592304 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: -126.000 (S_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: 117 Temperature: 1.000000 Total energy: -697.511600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.511600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.511600 (E_RNA) where: Base-Base interactions energy: -405.680 where: short stacking energy: -158.855 Base-Backbone interact. energy: 2.227 local terms energy: -168.058424 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: -126.000 (S_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: -699.705504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.705504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.705504 (E_RNA) where: Base-Base interactions energy: -407.151 where: short stacking energy: -149.996 Base-Backbone interact. energy: 1.455 local terms energy: -168.009125 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -686.361289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.361289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.361289 (E_RNA) where: Base-Base interactions energy: -395.155 where: short stacking energy: -156.677 Base-Backbone interact. energy: 1.464 local terms energy: -166.670166 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -686.960841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.960841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.960841 (E_RNA) where: Base-Base interactions energy: -397.160 where: short stacking energy: -154.877 Base-Backbone interact. energy: 1.467 local terms energy: -165.267272 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -691.729860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.729860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.729860 (E_RNA) where: Base-Base interactions energy: -398.729 where: short stacking energy: -158.368 Base-Backbone interact. energy: 1.472 local terms energy: -168.472644 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -676.976031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.976031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.976031 (E_RNA) where: Base-Base interactions energy: -400.438 where: short stacking energy: -148.259 Base-Backbone interact. energy: 3.184 local terms energy: -153.721391 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: -126.000 (S_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: 117 Temperature: 1.300000 Total energy: -671.030454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.030454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.030454 (E_RNA) where: Base-Base interactions energy: -380.024 where: short stacking energy: -142.846 Base-Backbone interact. energy: 1.451 local terms energy: -166.457731 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -687.133289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.133289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.133289 (E_RNA) where: Base-Base interactions energy: -403.492 where: short stacking energy: -155.934 Base-Backbone interact. energy: 1.458 local terms energy: -159.098728 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: -126.000 (S_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: 118 Temperature: 0.900000 Total energy: -701.586524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.586524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.586524 (E_RNA) where: Base-Base interactions energy: -409.390 where: short stacking energy: -156.533 Base-Backbone interact. energy: 0.166 local terms energy: -166.362596 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: -126.000 (S_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: 118 Temperature: 0.950000 Total energy: -706.236577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.236577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.236577 (E_RNA) where: Base-Base interactions energy: -411.330 where: short stacking energy: -162.898 Base-Backbone interact. energy: 1.445 local terms energy: -170.351273 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -701.153704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.153704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.153704 (E_RNA) where: Base-Base interactions energy: -402.420 where: short stacking energy: -152.032 Base-Backbone interact. energy: 1.447 local terms energy: -174.180876 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: -126.000 (S_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: 118 Temperature: 1.050000 Total energy: -688.619828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.619828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.619828 (E_RNA) where: Base-Base interactions energy: -398.752 where: short stacking energy: -154.513 Base-Backbone interact. energy: 1.422 local terms energy: -165.290247 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -687.059845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.059845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.059845 (E_RNA) where: Base-Base interactions energy: -396.824 where: short stacking energy: -159.244 Base-Backbone interact. energy: 1.393 local terms energy: -165.628960 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -685.194001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.194001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.194001 (E_RNA) where: Base-Base interactions energy: -392.799 where: short stacking energy: -152.019 Base-Backbone interact. energy: 2.143 local terms energy: -168.537211 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -687.655622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.655622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.655622 (E_RNA) where: Base-Base interactions energy: -394.908 where: short stacking energy: -156.345 Base-Backbone interact. energy: 1.441 local terms energy: -168.188722 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: -126.000 (S_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: 118 Temperature: 1.250000 Total energy: -688.462108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.462108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.662108 (E_RNA) where: Base-Base interactions energy: -405.975 where: short stacking energy: -157.547 Base-Backbone interact. energy: 1.431 local terms energy: -165.118013 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -672.080888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.080888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.080888 (E_RNA) where: Base-Base interactions energy: -388.528 where: short stacking energy: -143.892 Base-Backbone interact. energy: 0.918 local terms energy: -158.471196 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -671.649619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.649619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.649619 (E_RNA) where: Base-Base interactions energy: -383.929 where: short stacking energy: -149.852 Base-Backbone interact. energy: 0.986 local terms energy: -162.706095 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: -126.000 (S_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: 119 Temperature: 0.900000 Total energy: -695.196608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.196608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.196608 (E_RNA) where: Base-Base interactions energy: -406.703 where: short stacking energy: -152.549 Base-Backbone interact. energy: 1.451 local terms energy: -163.945531 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: -126.000 (S_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: 119 Temperature: 0.950000 Total energy: -703.836470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.836470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.636470 (E_RNA) where: Base-Base interactions energy: -410.278 where: short stacking energy: -159.948 Base-Backbone interact. energy: 1.416 local terms energy: -170.774303 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -690.065468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.065468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.065468 (E_RNA) where: Base-Base interactions energy: -403.656 where: short stacking energy: -148.291 Base-Backbone interact. energy: 1.547 local terms energy: -161.956607 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -687.482641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.482641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.482641 (E_RNA) where: Base-Base interactions energy: -398.803 where: short stacking energy: -153.851 Base-Backbone interact. energy: 1.928 local terms energy: -164.607075 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: -126.000 (S_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: 119 Temperature: 1.100000 Total energy: -689.956422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.956422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.956422 (E_RNA) where: Base-Base interactions energy: -397.866 where: short stacking energy: -147.542 Base-Backbone interact. energy: -0.087 local terms energy: -166.003790 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -692.144063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.144063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.144063 (E_RNA) where: Base-Base interactions energy: -402.650 where: short stacking energy: -154.459 Base-Backbone interact. energy: 1.197 local terms energy: -164.690256 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: -126.000 (S_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: 119 Temperature: 1.200000 Total energy: -683.329848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.329848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.329848 (E_RNA) where: Base-Base interactions energy: -395.300 where: short stacking energy: -153.975 Base-Backbone interact. energy: 1.370 local terms energy: -163.400518 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: -126.000 (S_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: 119 Temperature: 1.250000 Total energy: -682.292222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.292222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.292222 (E_RNA) where: Base-Base interactions energy: -395.073 where: short stacking energy: -150.199 Base-Backbone interact. energy: 1.375 local terms energy: -162.594921 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -685.713485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.713485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.713485 (E_RNA) where: Base-Base interactions energy: -404.884 where: short stacking energy: -152.432 Base-Backbone interact. energy: 1.415 local terms energy: -156.244552 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -9.782 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -680.845708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.845708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.845708 (E_RNA) where: Base-Base interactions energy: -387.999 where: short stacking energy: -152.935 Base-Backbone interact. energy: 1.425 local terms energy: -168.271900 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: -126.000 (S_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: 120 Temperature: 0.900000 Total energy: -704.576916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.576916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.576916 (E_RNA) where: Base-Base interactions energy: -406.734 where: short stacking energy: -158.682 Base-Backbone interact. energy: 1.440 local terms energy: -173.283014 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: -126.000 (S_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: 120 Temperature: 0.950000 Total energy: -703.065071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.065071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.065071 (E_RNA) where: Base-Base interactions energy: -405.145 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.210 local terms energy: -171.710260 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -698.602145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.602145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.402145 (E_RNA) where: Base-Base interactions energy: -402.874 where: short stacking energy: -161.820 Base-Backbone interact. energy: 0.864 local terms energy: -172.392414 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -691.589590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.589590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.589590 (E_RNA) where: Base-Base interactions energy: -399.480 where: short stacking energy: -157.569 Base-Backbone interact. energy: 1.193 local terms energy: -167.302934 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -690.011469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.011469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.011469 (E_RNA) where: Base-Base interactions energy: -402.316 where: short stacking energy: -152.416 Base-Backbone interact. energy: 0.091 local terms energy: -161.786521 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: -126.000 (S_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: 120 Temperature: 1.150000 Total energy: -695.632199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.632199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.632199 (E_RNA) where: Base-Base interactions energy: -402.350 where: short stacking energy: -153.330 Base-Backbone interact. energy: 1.438 local terms energy: -168.720869 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -687.285787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.285787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.285787 (E_RNA) where: Base-Base interactions energy: -396.951 where: short stacking energy: -153.272 Base-Backbone interact. energy: 2.111 local terms energy: -166.444906 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: -126.000 (S_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: 120 Temperature: 1.250000 Total energy: -684.179867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.179867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.179867 (E_RNA) where: Base-Base interactions energy: -393.750 where: short stacking energy: -150.894 Base-Backbone interact. energy: 1.967 local terms energy: -166.396646 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -684.487783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.487783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.487783 (E_RNA) where: Base-Base interactions energy: -400.200 where: short stacking energy: -147.782 Base-Backbone interact. energy: 1.418 local terms energy: -159.705556 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: -126.000 (S_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: 120 Temperature: 1.350000 Total energy: -684.009610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.009610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.009610 (E_RNA) where: Base-Base interactions energy: -396.380 where: short stacking energy: -154.224 Base-Backbone interact. energy: 0.134 local terms energy: -161.764086 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: -126.000 (S_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: 121 Temperature: 0.900000 Total energy: -704.142919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.142919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.142919 (E_RNA) where: Base-Base interactions energy: -411.549 where: short stacking energy: -161.472 Base-Backbone interact. energy: 1.452 local terms energy: -168.045436 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: -126.000 (S_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: 121 Temperature: 0.950000 Total energy: -698.285085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.285085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.285085 (E_RNA) where: Base-Base interactions energy: -407.785 where: short stacking energy: -157.124 Base-Backbone interact. energy: 1.051 local terms energy: -165.550758 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -697.126924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.126924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.126924 (E_RNA) where: Base-Base interactions energy: -399.357 where: short stacking energy: -157.767 Base-Backbone interact. energy: 1.478 local terms energy: -173.247552 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -694.963626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.963626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.963626 (E_RNA) where: Base-Base interactions energy: -402.882 where: short stacking energy: -153.157 Base-Backbone interact. energy: 1.399 local terms energy: -167.480677 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: -126.000 (S_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: 121 Temperature: 1.100000 Total energy: -693.972302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.972302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.972302 (E_RNA) where: Base-Base interactions energy: -402.598 where: short stacking energy: -161.571 Base-Backbone interact. energy: 1.392 local terms energy: -166.766433 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: -126.000 (S_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: 121 Temperature: 1.150000 Total energy: -681.414484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.414484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.414484 (E_RNA) where: Base-Base interactions energy: -391.095 where: short stacking energy: -147.923 Base-Backbone interact. energy: 1.396 local terms energy: -165.715000 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -689.919065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.919065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.919065 (E_RNA) where: Base-Base interactions energy: -396.630 where: short stacking energy: -154.555 Base-Backbone interact. energy: 1.450 local terms energy: -168.738318 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -680.217293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.217293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.217293 (E_RNA) where: Base-Base interactions energy: -392.965 where: short stacking energy: -143.366 Base-Backbone interact. energy: 1.459 local terms energy: -162.711967 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: -126.000 (S_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: 121 Temperature: 1.300000 Total energy: -685.207427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.207427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.207427 (E_RNA) where: Base-Base interactions energy: -396.928 where: short stacking energy: -151.105 Base-Backbone interact. energy: 1.368 local terms energy: -163.647078 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: -126.000 (S_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: 121 Temperature: 1.350000 Total energy: -677.829980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.829980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.829980 (E_RNA) where: Base-Base interactions energy: -388.517 where: short stacking energy: -150.001 Base-Backbone interact. energy: 1.426 local terms energy: -164.739457 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: -126.000 (S_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: 122 Temperature: 0.900000 Total energy: -701.130776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.130776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.130776 (E_RNA) where: Base-Base interactions energy: -410.003 where: short stacking energy: -153.770 Base-Backbone interact. energy: 0.811 local terms energy: -165.938403 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: -126.000 (S_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: 122 Temperature: 0.950000 Total energy: -693.099330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.099330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.099330 (E_RNA) where: Base-Base interactions energy: -403.341 where: short stacking energy: -152.019 Base-Backbone interact. energy: 1.026 local terms energy: -164.784673 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -698.015701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.015701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.015701 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -157.296 Base-Backbone interact. energy: 0.956 local terms energy: -170.507142 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -696.343429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.343429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.343429 (E_RNA) where: Base-Base interactions energy: -400.685 where: short stacking energy: -160.575 Base-Backbone interact. energy: 1.459 local terms energy: -171.117551 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: -126.000 (S_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: 122 Temperature: 1.100000 Total energy: -692.379653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.379653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.379653 (E_RNA) where: Base-Base interactions energy: -403.936 where: short stacking energy: -154.346 Base-Backbone interact. energy: 1.437 local terms energy: -163.880788 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -10.912 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: -126.000 (S_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: 122 Temperature: 1.150000 Total energy: -693.312981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.312981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.312981 (E_RNA) where: Base-Base interactions energy: -397.674 where: short stacking energy: -154.425 Base-Backbone interact. energy: 1.435 local terms energy: -171.073794 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -686.550699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.550699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.550699 (E_RNA) where: Base-Base interactions energy: -392.323 where: short stacking energy: -154.389 Base-Backbone interact. energy: 1.342 local terms energy: -169.570449 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -683.271851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.271851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.271851 (E_RNA) where: Base-Base interactions energy: -392.525 where: short stacking energy: -151.277 Base-Backbone interact. energy: 1.398 local terms energy: -166.145639 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: -126.000 (S_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: 122 Temperature: 1.300000 Total energy: -685.536254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.536254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.536254 (E_RNA) where: Base-Base interactions energy: -401.809 where: short stacking energy: -151.383 Base-Backbone interact. energy: 1.157 local terms energy: -158.884487 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: -126.000 (S_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: 122 Temperature: 1.350000 Total energy: -683.161200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.161200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.161200 (E_RNA) where: Base-Base interactions energy: -393.614 where: short stacking energy: -151.186 Base-Backbone interact. energy: 1.385 local terms energy: -164.932134 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: -126.000 (S_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: 123 Temperature: 0.900000 Total energy: -698.168507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.168507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.168507 (E_RNA) where: Base-Base interactions energy: -408.547 where: short stacking energy: -155.896 Base-Backbone interact. energy: 1.362 local terms energy: -164.982932 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: -126.000 (S_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: 123 Temperature: 0.950000 Total energy: -707.764731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.764731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.564731 (E_RNA) where: Base-Base interactions energy: -412.900 where: short stacking energy: -152.237 Base-Backbone interact. energy: 1.460 local terms energy: -172.125618 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -699.311574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.311574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.311574 (E_RNA) where: Base-Base interactions energy: -406.080 where: short stacking energy: -157.104 Base-Backbone interact. energy: 1.435 local terms energy: -168.666922 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -691.401662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.401662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.401662 (E_RNA) where: Base-Base interactions energy: -400.059 where: short stacking energy: -160.123 Base-Backbone interact. energy: 1.695 local terms energy: -167.037769 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -685.926035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.926035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.926035 (E_RNA) where: Base-Base interactions energy: -392.138 where: short stacking energy: -155.922 Base-Backbone interact. energy: 1.415 local terms energy: -169.203362 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: -126.000 (S_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: 123 Temperature: 1.150000 Total energy: -692.780313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.780313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.380313 (E_RNA) where: Base-Base interactions energy: -404.101 where: short stacking energy: -152.528 Base-Backbone interact. energy: 1.429 local terms energy: -167.708515 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -693.898272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.898272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.898272 (E_RNA) where: Base-Base interactions energy: -399.264 where: short stacking energy: -161.409 Base-Backbone interact. energy: 3.808 local terms energy: -172.442041 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -685.340234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.340234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.340234 (E_RNA) where: Base-Base interactions energy: -398.277 where: short stacking energy: -150.319 Base-Backbone interact. energy: 1.156 local terms energy: -162.219097 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -679.975716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.975716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.975716 (E_RNA) where: Base-Base interactions energy: -393.550 where: short stacking energy: -152.215 Base-Backbone interact. energy: 1.400 local terms energy: -161.825468 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: -126.000 (S_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: 123 Temperature: 1.350000 Total energy: -687.401425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.401425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.401425 (E_RNA) where: Base-Base interactions energy: -393.300 where: short stacking energy: -158.091 Base-Backbone interact. energy: 1.462 local terms energy: -169.563119 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: -126.000 (S_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: 124 Temperature: 0.900000 Total energy: -710.967522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.967522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.967522 (E_RNA) where: Base-Base interactions energy: -414.114 where: short stacking energy: -152.080 Base-Backbone interact. energy: 1.462 local terms energy: -172.315554 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: -126.000 (S_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: 124 Temperature: 0.950000 Total energy: -697.811831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.811831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.811831 (E_RNA) where: Base-Base interactions energy: -404.502 where: short stacking energy: -156.919 Base-Backbone interact. energy: 1.436 local terms energy: -168.745867 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: -126.000 (S_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: -704.898841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.898841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.898841 (E_RNA) where: Base-Base interactions energy: -406.708 where: short stacking energy: -153.161 Base-Backbone interact. energy: 1.446 local terms energy: -173.636520 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: -126.000 (S_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: -694.977390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.977390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.977390 (E_RNA) where: Base-Base interactions energy: -403.451 where: short stacking energy: -155.559 Base-Backbone interact. energy: 1.419 local terms energy: -166.945018 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -11.045 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: -126.000 (S_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: 124 Temperature: 1.100000 Total energy: -698.305314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.305314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.305314 (E_RNA) where: Base-Base interactions energy: -402.367 where: short stacking energy: -157.418 Base-Backbone interact. energy: 0.517 local terms energy: -170.456091 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -686.884429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.884429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.884429 (E_RNA) where: Base-Base interactions energy: -403.827 where: short stacking energy: -152.216 Base-Backbone interact. energy: 2.287 local terms energy: -159.344487 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -11.494 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -678.660471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.660471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.660471 (E_RNA) where: Base-Base interactions energy: -389.417 where: short stacking energy: -146.077 Base-Backbone interact. energy: 0.833 local terms energy: -164.077057 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -675.123167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.123167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.123167 (E_RNA) where: Base-Base interactions energy: -388.296 where: short stacking energy: -152.069 Base-Backbone interact. energy: 2.347 local terms energy: -163.174342 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -681.924268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.924268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.924268 (E_RNA) where: Base-Base interactions energy: -387.714 where: short stacking energy: -147.628 Base-Backbone interact. energy: 0.568 local terms energy: -168.778707 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: -126.000 (S_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: 124 Temperature: 1.350000 Total energy: -679.829859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.829859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.829859 (E_RNA) where: Base-Base interactions energy: -387.871 where: short stacking energy: -145.631 Base-Backbone interact. energy: 1.183 local terms energy: -167.141265 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: -126.000 (S_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: 125 Temperature: 0.900000 Total energy: -699.236582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.236582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.236582 (E_RNA) where: Base-Base interactions energy: -402.138 where: short stacking energy: -157.353 Base-Backbone interact. energy: 1.465 local terms energy: -172.563027 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: -126.000 (S_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: 125 Temperature: 0.950000 Total energy: -701.380964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.380964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.380964 (E_RNA) where: Base-Base interactions energy: -406.896 where: short stacking energy: -153.848 Base-Backbone interact. energy: 1.460 local terms energy: -169.944483 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -689.563515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.563515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.563515 (E_RNA) where: Base-Base interactions energy: -398.194 where: short stacking energy: -151.159 Base-Backbone interact. energy: 1.361 local terms energy: -166.730959 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: -126.000 (S_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: 125 Temperature: 1.050000 Total energy: -694.483630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.483630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.483630 (E_RNA) where: Base-Base interactions energy: -401.093 where: short stacking energy: -155.879 Base-Backbone interact. energy: 1.407 local terms energy: -168.796722 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: -126.000 (S_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: 125 Temperature: 1.100000 Total energy: -691.535879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.535879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.335879 (E_RNA) where: Base-Base interactions energy: -399.586 where: short stacking energy: -159.977 Base-Backbone interact. energy: 1.162 local terms energy: -168.911956 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -675.285443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.285443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.285443 (E_RNA) where: Base-Base interactions energy: -387.748 where: short stacking energy: -148.108 Base-Backbone interact. energy: 0.891 local terms energy: -162.428906 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -693.252689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.252689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.252689 (E_RNA) where: Base-Base interactions energy: -400.675 where: short stacking energy: -156.155 Base-Backbone interact. energy: 1.442 local terms energy: -168.019506 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -690.815116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.815116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.815116 (E_RNA) where: Base-Base interactions energy: -399.956 where: short stacking energy: -153.781 Base-Backbone interact. energy: 1.431 local terms energy: -166.289251 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: -126.000 (S_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: 125 Temperature: 1.300000 Total energy: -683.105859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.105859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.105859 (E_RNA) where: Base-Base interactions energy: -391.834 where: short stacking energy: -145.849 Base-Backbone interact. energy: 1.412 local terms energy: -166.683152 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: -126.000 (S_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: 125 Temperature: 1.350000 Total energy: -671.694791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.694791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.694791 (E_RNA) where: Base-Base interactions energy: -389.771 where: short stacking energy: -147.370 Base-Backbone interact. energy: 1.537 local terms energy: -157.460924 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: -126.000 (S_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: 126 Temperature: 0.900000 Total energy: -702.420147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.420147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.420147 (E_RNA) where: Base-Base interactions energy: -408.048 where: short stacking energy: -158.549 Base-Backbone interact. energy: 1.436 local terms energy: -169.807463 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: -126.000 (S_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: 126 Temperature: 0.950000 Total energy: -697.982541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.982541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.982541 (E_RNA) where: Base-Base interactions energy: -405.545 where: short stacking energy: -154.626 Base-Backbone interact. energy: 1.449 local terms energy: -167.886710 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -692.800637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.800637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.800637 (E_RNA) where: Base-Base interactions energy: -403.357 where: short stacking energy: -152.257 Base-Backbone interact. energy: 1.545 local terms energy: -164.989058 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: -126.000 (S_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: 126 Temperature: 1.050000 Total energy: -694.887112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.887112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.887112 (E_RNA) where: Base-Base interactions energy: -402.500 where: short stacking energy: -153.854 Base-Backbone interact. energy: 0.126 local terms energy: -166.513465 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -681.827878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.827878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.827878 (E_RNA) where: Base-Base interactions energy: -394.115 where: short stacking energy: -153.238 Base-Backbone interact. energy: 1.435 local terms energy: -163.148322 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: -126.000 (S_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: 126 Temperature: 1.150000 Total energy: -682.163587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.163587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.163587 (E_RNA) where: Base-Base interactions energy: -390.086 where: short stacking energy: -146.551 Base-Backbone interact. energy: 2.341 local terms energy: -168.418118 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -685.055160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.055160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.055160 (E_RNA) where: Base-Base interactions energy: -392.323 where: short stacking energy: -152.720 Base-Backbone interact. energy: 1.282 local terms energy: -168.014001 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: -126.000 (S_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: 126 Temperature: 1.250000 Total energy: -681.918038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.918038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.918038 (E_RNA) where: Base-Base interactions energy: -396.257 where: short stacking energy: -149.534 Base-Backbone interact. energy: 3.096 local terms energy: -162.756687 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -10.840 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -692.180725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.180725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.180725 (E_RNA) where: Base-Base interactions energy: -406.707 where: short stacking energy: -151.345 Base-Backbone interact. energy: 1.475 local terms energy: -160.948244 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: -126.000 (S_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: 126 Temperature: 1.350000 Total energy: -683.357470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.357470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.357470 (E_RNA) where: Base-Base interactions energy: -394.943 where: short stacking energy: -147.934 Base-Backbone interact. energy: 1.423 local terms energy: -163.836701 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: -126.000 (S_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: 127 Temperature: 0.900000 Total energy: -705.909836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.909836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.909836 (E_RNA) where: Base-Base interactions energy: -409.967 where: short stacking energy: -157.389 Base-Backbone interact. energy: 1.430 local terms energy: -171.373196 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -702.107338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.107338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.107338 (E_RNA) where: Base-Base interactions energy: -414.051 where: short stacking energy: -153.506 Base-Backbone interact. energy: 1.335 local terms energy: -163.391222 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: -126.000 (S_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: 127 Temperature: 1.000000 Total energy: -695.865460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.865460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.865460 (E_RNA) where: Base-Base interactions energy: -403.568 where: short stacking energy: -156.801 Base-Backbone interact. energy: 1.396 local terms energy: -167.693849 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: -126.000 (S_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: 127 Temperature: 1.050000 Total energy: -694.590069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.590069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.590069 (E_RNA) where: Base-Base interactions energy: -401.581 where: short stacking energy: -156.713 Base-Backbone interact. energy: 1.450 local terms energy: -168.458901 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -679.145035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.145035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.145035 (E_RNA) where: Base-Base interactions energy: -393.783 where: short stacking energy: -142.940 Base-Backbone interact. energy: 1.376 local terms energy: -160.738270 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: -126.000 (S_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: 127 Temperature: 1.150000 Total energy: -682.438129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.438129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.438129 (E_RNA) where: Base-Base interactions energy: -395.630 where: short stacking energy: -148.381 Base-Backbone interact. energy: 1.325 local terms energy: -162.133484 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -691.511053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.511053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.511053 (E_RNA) where: Base-Base interactions energy: -401.108 where: short stacking energy: -153.479 Base-Backbone interact. energy: 1.481 local terms energy: -165.884555 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -675.789713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.789713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.789713 (E_RNA) where: Base-Base interactions energy: -386.157 where: short stacking energy: -147.331 Base-Backbone interact. energy: 1.412 local terms energy: -165.045125 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: -126.000 (S_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: 127 Temperature: 1.300000 Total energy: -685.094710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.094710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.094710 (E_RNA) where: Base-Base interactions energy: -396.802 where: short stacking energy: -149.371 Base-Backbone interact. energy: 1.275 local terms energy: -163.567765 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: -126.000 (S_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: 127 Temperature: 1.350000 Total energy: -679.975460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.975460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.975460 (E_RNA) where: Base-Base interactions energy: -389.672 where: short stacking energy: -148.540 Base-Backbone interact. energy: 1.959 local terms energy: -166.262442 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -10.975 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -705.614599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.614599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.614599 (E_RNA) where: Base-Base interactions energy: -411.130 where: short stacking energy: -161.123 Base-Backbone interact. energy: 1.072 local terms energy: -169.556880 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: -126.000 (S_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: 128 Temperature: 0.950000 Total energy: -703.923727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.923727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.923727 (E_RNA) where: Base-Base interactions energy: -409.874 where: short stacking energy: -157.580 Base-Backbone interact. energy: 1.420 local terms energy: -169.469112 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -696.334665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.334665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.334665 (E_RNA) where: Base-Base interactions energy: -401.014 where: short stacking energy: -153.462 Base-Backbone interact. energy: 1.448 local terms energy: -170.769211 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: -126.000 (S_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: 128 Temperature: 1.050000 Total energy: -696.085969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.085969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.085969 (E_RNA) where: Base-Base interactions energy: -410.896 where: short stacking energy: -151.831 Base-Backbone interact. energy: 1.354 local terms energy: -160.543832 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: -126.000 (S_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: 128 Temperature: 1.100000 Total energy: -697.079998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.079998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.079998 (E_RNA) where: Base-Base interactions energy: -411.468 where: short stacking energy: -150.446 Base-Backbone interact. energy: 1.155 local terms energy: -160.767069 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -681.248173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.248173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.248173 (E_RNA) where: Base-Base interactions energy: -390.773 where: short stacking energy: -152.802 Base-Backbone interact. energy: 0.199 local terms energy: -164.674079 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -685.047795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.047795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.847795 (E_RNA) where: Base-Base interactions energy: -397.856 where: short stacking energy: -159.464 Base-Backbone interact. energy: 0.879 local terms energy: -163.870451 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -697.382866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.382866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.382866 (E_RNA) where: Base-Base interactions energy: -399.728 where: short stacking energy: -160.178 Base-Backbone interact. energy: 0.303 local terms energy: -171.957679 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: -126.000 (S_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: 128 Temperature: 1.300000 Total energy: -674.679678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.679678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.679678 (E_RNA) where: Base-Base interactions energy: -389.399 where: short stacking energy: -148.414 Base-Backbone interact. energy: 1.304 local terms energy: -160.584155 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: -126.000 (S_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: 128 Temperature: 1.350000 Total energy: -687.435741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.435741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.435741 (E_RNA) where: Base-Base interactions energy: -397.101 where: short stacking energy: -143.919 Base-Backbone interact. energy: 1.441 local terms energy: -165.775962 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -702.952053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.952053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.952053 (E_RNA) where: Base-Base interactions energy: -403.647 where: short stacking energy: -160.339 Base-Backbone interact. energy: 1.458 local terms energy: -174.762479 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: -126.000 (S_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: 129 Temperature: 0.950000 Total energy: -697.536950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.536950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.536950 (E_RNA) where: Base-Base interactions energy: -399.905 where: short stacking energy: -158.806 Base-Backbone interact. energy: 1.453 local terms energy: -173.084351 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: -126.000 (S_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: 129 Temperature: 1.000000 Total energy: -704.284356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.284356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.284356 (E_RNA) where: Base-Base interactions energy: -409.810 where: short stacking energy: -154.394 Base-Backbone interact. energy: 1.446 local terms energy: -169.920314 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: -126.000 (S_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: 129 Temperature: 1.050000 Total energy: -702.460733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.460733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.460733 (E_RNA) where: Base-Base interactions energy: -412.307 where: short stacking energy: -150.970 Base-Backbone interact. energy: 1.403 local terms energy: -165.556229 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: -126.000 (S_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: 129 Temperature: 1.100000 Total energy: -693.056459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.056459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.856459 (E_RNA) where: Base-Base interactions energy: -407.499 where: short stacking energy: -148.386 Base-Backbone interact. energy: 1.827 local terms energy: -163.184474 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -689.287696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.287696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.287696 (E_RNA) where: Base-Base interactions energy: -404.291 where: short stacking energy: -148.764 Base-Backbone interact. energy: 1.165 local terms energy: -160.162164 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -680.149748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.149748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.149748 (E_RNA) where: Base-Base interactions energy: -394.451 where: short stacking energy: -150.329 Base-Backbone interact. energy: 0.638 local terms energy: -160.336703 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: -126.000 (S_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: 129 Temperature: 1.250000 Total energy: -686.785202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.785202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.785202 (E_RNA) where: Base-Base interactions energy: -392.317 where: short stacking energy: -152.551 Base-Backbone interact. energy: 0.651 local terms energy: -169.119585 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: -126.000 (S_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: 129 Temperature: 1.300000 Total energy: -676.899353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.899353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.899353 (E_RNA) where: Base-Base interactions energy: -386.667 where: short stacking energy: -144.125 Base-Backbone interact. energy: 0.990 local terms energy: -165.221929 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: -126.000 (S_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: 129 Temperature: 1.350000 Total energy: -684.441017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.441017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.441017 (E_RNA) where: Base-Base interactions energy: -396.474 where: short stacking energy: -150.727 Base-Backbone interact. energy: 1.307 local terms energy: -163.273812 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -704.530199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.530199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.530199 (E_RNA) where: Base-Base interactions energy: -412.291 where: short stacking energy: -158.354 Base-Backbone interact. energy: 0.549 local terms energy: -166.787983 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: -126.000 (S_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: 130 Temperature: 0.950000 Total energy: -695.413565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.413565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.413565 (E_RNA) where: Base-Base interactions energy: -403.717 where: short stacking energy: -155.492 Base-Backbone interact. energy: 1.462 local terms energy: -167.159193 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -693.956689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.956689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.956689 (E_RNA) where: Base-Base interactions energy: -405.215 where: short stacking energy: -149.544 Base-Backbone interact. energy: 1.302 local terms energy: -164.043595 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: -126.000 (S_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: 130 Temperature: 1.050000 Total energy: -697.997761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.997761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.997761 (E_RNA) where: Base-Base interactions energy: -404.368 where: short stacking energy: -161.431 Base-Backbone interact. energy: 1.431 local terms energy: -169.060390 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -673.635715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.635715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.635715 (E_RNA) where: Base-Base interactions energy: -385.529 where: short stacking energy: -152.027 Base-Backbone interact. energy: 1.355 local terms energy: -163.461735 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -682.540050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.540050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.540050 (E_RNA) where: Base-Base interactions energy: -396.097 where: short stacking energy: -154.995 Base-Backbone interact. energy: 1.422 local terms energy: -161.864229 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -679.738128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.738128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.738128 (E_RNA) where: Base-Base interactions energy: -391.084 where: short stacking energy: -149.437 Base-Backbone interact. energy: 1.225 local terms energy: -163.879178 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -684.201418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.201418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.201418 (E_RNA) where: Base-Base interactions energy: -398.440 where: short stacking energy: -156.791 Base-Backbone interact. energy: 1.381 local terms energy: -161.142801 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -676.297738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.297738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.297738 (E_RNA) where: Base-Base interactions energy: -391.883 where: short stacking energy: -143.530 Base-Backbone interact. energy: 1.284 local terms energy: -159.698673 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: -126.000 (S_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: 130 Temperature: 1.350000 Total energy: -675.327585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.327585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.327585 (E_RNA) where: Base-Base interactions energy: -389.711 where: short stacking energy: -145.408 Base-Backbone interact. energy: 1.520 local terms energy: -161.136199 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -11.493 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -700.981124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.981124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.981124 (E_RNA) where: Base-Base interactions energy: -406.985 where: short stacking energy: -156.617 Base-Backbone interact. energy: 1.426 local terms energy: -169.421927 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -687.830206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.830206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.630206 (E_RNA) where: Base-Base interactions energy: -403.333 where: short stacking energy: -151.858 Base-Backbone interact. energy: 1.453 local terms energy: -161.749953 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -698.188373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.188373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.188373 (E_RNA) where: Base-Base interactions energy: -404.605 where: short stacking energy: -155.929 Base-Backbone interact. energy: 1.436 local terms energy: -169.019007 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: -126.000 (S_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: 131 Temperature: 1.050000 Total energy: -688.146420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.146420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.146420 (E_RNA) where: Base-Base interactions energy: -394.379 where: short stacking energy: -154.372 Base-Backbone interact. energy: 1.426 local terms energy: -169.194254 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: -126.000 (S_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: 131 Temperature: 1.100000 Total energy: -684.954591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.954591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.954591 (E_RNA) where: Base-Base interactions energy: -398.679 where: short stacking energy: -153.001 Base-Backbone interact. energy: 1.753 local terms energy: -162.028100 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: -126.000 (S_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: 131 Temperature: 1.150000 Total energy: -691.182352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.182352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.182352 (E_RNA) where: Base-Base interactions energy: -402.858 where: short stacking energy: -154.152 Base-Backbone interact. energy: 1.441 local terms energy: -163.765293 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -682.647308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.647308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.647308 (E_RNA) where: Base-Base interactions energy: -393.458 where: short stacking energy: -156.070 Base-Backbone interact. energy: 1.453 local terms energy: -164.642201 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: -126.000 (S_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: 131 Temperature: 1.250000 Total energy: -677.454324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.454324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.254324 (E_RNA) where: Base-Base interactions energy: -388.218 where: short stacking energy: -144.400 Base-Backbone interact. energy: 1.355 local terms energy: -166.391686 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -681.246350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.246350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.246350 (E_RNA) where: Base-Base interactions energy: -395.946 where: short stacking energy: -151.038 Base-Backbone interact. energy: 1.381 local terms energy: -160.682160 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: -126.000 (S_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: 131 Temperature: 1.350000 Total energy: -683.824915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.824915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.824915 (E_RNA) where: Base-Base interactions energy: -390.832 where: short stacking energy: -154.477 Base-Backbone interact. energy: 1.463 local terms energy: -168.455513 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -698.718378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.718378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.718378 (E_RNA) where: Base-Base interactions energy: -402.396 where: short stacking energy: -160.175 Base-Backbone interact. energy: 1.462 local terms energy: -171.784170 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: -126.000 (S_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: 132 Temperature: 0.950000 Total energy: -699.969560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.969560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.969560 (E_RNA) where: Base-Base interactions energy: -405.821 where: short stacking energy: -163.060 Base-Backbone interact. energy: 1.201 local terms energy: -169.349121 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: -126.000 (S_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: 132 Temperature: 1.000000 Total energy: -695.485150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.485150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.485150 (E_RNA) where: Base-Base interactions energy: -405.639 where: short stacking energy: -151.578 Base-Backbone interact. energy: 1.398 local terms energy: -165.243516 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: -126.000 (S_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: 132 Temperature: 1.050000 Total energy: -686.274955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.274955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.274955 (E_RNA) where: Base-Base interactions energy: -393.993 where: short stacking energy: -154.992 Base-Backbone interact. energy: 1.463 local terms energy: -167.745073 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -690.716121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.716121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.716121 (E_RNA) where: Base-Base interactions energy: -400.568 where: short stacking energy: -151.525 Base-Backbone interact. energy: 1.549 local terms energy: -165.696902 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: -126.000 (S_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: 132 Temperature: 1.150000 Total energy: -679.407938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.407938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.407938 (E_RNA) where: Base-Base interactions energy: -391.681 where: short stacking energy: -145.093 Base-Backbone interact. energy: 1.367 local terms energy: -163.093966 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -677.344983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.344983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.344983 (E_RNA) where: Base-Base interactions energy: -398.380 where: short stacking energy: -153.361 Base-Backbone interact. energy: 1.470 local terms energy: -154.434821 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -690.012946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.012946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.012946 (E_RNA) where: Base-Base interactions energy: -400.747 where: short stacking energy: -157.380 Base-Backbone interact. energy: 1.364 local terms energy: -164.630702 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -12.392 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -683.659600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.659600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.659600 (E_RNA) where: Base-Base interactions energy: -397.135 where: short stacking energy: -159.458 Base-Backbone interact. energy: 1.433 local terms energy: -161.957550 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -10.713 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: -126.000 (S_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: 132 Temperature: 1.350000 Total energy: -695.018713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.018713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.018713 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -150.540 Base-Backbone interact. energy: 0.754 local terms energy: -160.746668 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -695.934483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.934483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.934483 (E_RNA) where: Base-Base interactions energy: -404.864 where: short stacking energy: -158.519 Base-Backbone interact. energy: 1.420 local terms energy: -166.490414 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -701.825795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.825795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.825795 (E_RNA) where: Base-Base interactions energy: -407.951 where: short stacking energy: -158.123 Base-Backbone interact. energy: 1.432 local terms energy: -169.306556 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: -126.000 (S_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: 133 Temperature: 1.000000 Total energy: -702.951687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.951687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.951687 (E_RNA) where: Base-Base interactions energy: -413.274 where: short stacking energy: -153.280 Base-Backbone interact. energy: 1.374 local terms energy: -165.052157 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -685.939797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.939797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.739797 (E_RNA) where: Base-Base interactions energy: -396.406 where: short stacking energy: -157.925 Base-Backbone interact. energy: 1.402 local terms energy: -166.735799 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -12.030 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -684.343933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.343933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.343933 (E_RNA) where: Base-Base interactions energy: -397.456 where: short stacking energy: -158.742 Base-Backbone interact. energy: 1.453 local terms energy: -162.340609 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -682.193780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.193780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.193780 (E_RNA) where: Base-Base interactions energy: -393.913 where: short stacking energy: -156.348 Base-Backbone interact. energy: 1.389 local terms energy: -163.669991 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -11.936 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -684.180470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.180470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.180470 (E_RNA) where: Base-Base interactions energy: -395.652 where: short stacking energy: -147.746 Base-Backbone interact. energy: 1.459 local terms energy: -163.987797 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -690.977833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.977833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.977833 (E_RNA) where: Base-Base interactions energy: -402.475 where: short stacking energy: -154.138 Base-Backbone interact. energy: 1.423 local terms energy: -163.925875 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: -126.000 (S_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: -678.340031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.340031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.340031 (E_RNA) where: Base-Base interactions energy: -392.116 where: short stacking energy: -144.660 Base-Backbone interact. energy: 1.404 local terms energy: -161.627942 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: -126.000 (S_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: 133 Temperature: 1.350000 Total energy: -676.712647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.712647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.712647 (E_RNA) where: Base-Base interactions energy: -393.730 where: short stacking energy: -147.251 Base-Backbone interact. energy: 1.355 local terms energy: -158.337927 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -702.679938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.679938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.679938 (E_RNA) where: Base-Base interactions energy: -409.527 where: short stacking energy: -162.411 Base-Backbone interact. energy: 1.440 local terms energy: -168.592973 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -696.943852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.943852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.943852 (E_RNA) where: Base-Base interactions energy: -403.306 where: short stacking energy: -159.582 Base-Backbone interact. energy: 1.459 local terms energy: -169.096552 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: -126.000 (S_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: -703.196833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.196833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.196833 (E_RNA) where: Base-Base interactions energy: -407.355 where: short stacking energy: -159.999 Base-Backbone interact. energy: 0.132 local terms energy: -169.973874 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -684.559350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.559350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.559350 (E_RNA) where: Base-Base interactions energy: -393.458 where: short stacking energy: -154.740 Base-Backbone interact. energy: 1.448 local terms energy: -166.549776 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -692.973424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.973424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.973424 (E_RNA) where: Base-Base interactions energy: -401.842 where: short stacking energy: -154.276 Base-Backbone interact. energy: 1.408 local terms energy: -166.540028 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -10.743 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -689.568845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.568845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.568845 (E_RNA) where: Base-Base interactions energy: -399.974 where: short stacking energy: -160.909 Base-Backbone interact. energy: 1.450 local terms energy: -165.044269 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -678.284130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.284130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.284130 (E_RNA) where: Base-Base interactions energy: -389.005 where: short stacking energy: -147.426 Base-Backbone interact. energy: 1.421 local terms energy: -164.700097 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -37.313 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -678.264311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.264311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.264311 (E_RNA) where: Base-Base interactions energy: -390.411 where: short stacking energy: -151.894 Base-Backbone interact. energy: 1.311 local terms energy: -163.163941 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -43.610 Dist. restrs. and SS energy: -126.000 (S_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: 134 Temperature: 1.300000 Total energy: -679.757558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.757558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.757558 (E_RNA) where: Base-Base interactions energy: -390.894 where: short stacking energy: -147.029 Base-Backbone interact. energy: 1.360 local terms energy: -164.224060 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: -126.000 (S_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: 134 Temperature: 1.350000 Total energy: -672.943127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.943127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.943127 (E_RNA) where: Base-Base interactions energy: -392.809 where: short stacking energy: -155.535 Base-Backbone interact. energy: 1.398 local terms energy: -155.532141 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -699.857791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.857791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.857791 (E_RNA) where: Base-Base interactions energy: -405.661 where: short stacking energy: -160.011 Base-Backbone interact. energy: 1.447 local terms energy: -169.643455 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -702.590820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.590820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.590820 (E_RNA) where: Base-Base interactions energy: -410.766 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.492 local terms energy: -165.332824 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -693.712475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.712475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.712475 (E_RNA) where: Base-Base interactions energy: -404.334 where: short stacking energy: -149.662 Base-Backbone interact. energy: 2.891 local terms energy: -166.269996 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -690.658249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.658249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.658249 (E_RNA) where: Base-Base interactions energy: -399.077 where: short stacking energy: -156.705 Base-Backbone interact. energy: 2.706 local terms energy: -168.287536 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -696.881766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.881766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.881766 (E_RNA) where: Base-Base interactions energy: -411.125 where: short stacking energy: -150.681 Base-Backbone interact. energy: 0.871 local terms energy: -160.628413 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -696.524492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.524492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.524492 (E_RNA) where: Base-Base interactions energy: -403.536 where: short stacking energy: -156.272 Base-Backbone interact. energy: 0.277 local terms energy: -167.264629 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -683.303694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.303694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.303694 (E_RNA) where: Base-Base interactions energy: -392.948 where: short stacking energy: -152.254 Base-Backbone interact. energy: 1.384 local terms energy: -165.740354 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: -126.000 (S_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: 135 Temperature: 1.250000 Total energy: -686.798191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.798191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.798191 (E_RNA) where: Base-Base interactions energy: -402.007 where: short stacking energy: -155.610 Base-Backbone interact. energy: 0.555 local terms energy: -159.345450 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -681.271231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.271231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.271231 (E_RNA) where: Base-Base interactions energy: -394.544 where: short stacking energy: -148.522 Base-Backbone interact. energy: 1.384 local terms energy: -162.110442 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: -126.000 (S_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: 135 Temperature: 1.350000 Total energy: -686.014329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.014329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.014329 (E_RNA) where: Base-Base interactions energy: -401.916 where: short stacking energy: -155.264 Base-Backbone interact. energy: 1.474 local terms energy: -159.571986 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -703.791764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.791764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.791764 (E_RNA) where: Base-Base interactions energy: -410.151 where: short stacking energy: -159.066 Base-Backbone interact. energy: 0.832 local terms energy: -168.472746 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: -126.000 (S_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: 136 Temperature: 0.950000 Total energy: -695.369307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.369307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.369307 (E_RNA) where: Base-Base interactions energy: -401.472 where: short stacking energy: -155.478 Base-Backbone interact. energy: 0.783 local terms energy: -168.680013 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -683.056761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.056761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.056761 (E_RNA) where: Base-Base interactions energy: -396.130 where: short stacking energy: -152.179 Base-Backbone interact. energy: 1.045 local terms energy: -161.971757 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: -126.000 (S_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: 136 Temperature: 1.050000 Total energy: -696.708422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.708422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.708422 (E_RNA) where: Base-Base interactions energy: -402.351 where: short stacking energy: -155.461 Base-Backbone interact. energy: 1.456 local terms energy: -169.813034 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -696.422948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.422948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.422948 (E_RNA) where: Base-Base interactions energy: -406.108 where: short stacking energy: -158.592 Base-Backbone interact. energy: 1.438 local terms energy: -165.753026 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: -126.000 (S_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: 136 Temperature: 1.150000 Total energy: -697.206620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.206620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.206620 (E_RNA) where: Base-Base interactions energy: -410.250 where: short stacking energy: -150.940 Base-Backbone interact. energy: 1.408 local terms energy: -162.364319 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: -126.000 (S_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: 136 Temperature: 1.200000 Total energy: -684.585790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.585790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.585790 (E_RNA) where: Base-Base interactions energy: -394.028 where: short stacking energy: -148.417 Base-Backbone interact. energy: 0.509 local terms energy: -165.067584 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -685.822748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.822748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.822748 (E_RNA) where: Base-Base interactions energy: -402.957 where: short stacking energy: -150.499 Base-Backbone interact. energy: 1.395 local terms energy: -158.261244 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -11.126 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -685.806917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.806917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.606917 (E_RNA) where: Base-Base interactions energy: -399.298 where: short stacking energy: -148.385 Base-Backbone interact. energy: 1.439 local terms energy: -163.748085 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -685.054524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.054524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.054524 (E_RNA) where: Base-Base interactions energy: -399.283 where: short stacking energy: -155.773 Base-Backbone interact. energy: 0.843 local terms energy: -160.614806 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -699.610291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.610291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.610291 (E_RNA) where: Base-Base interactions energy: -405.891 where: short stacking energy: -157.321 Base-Backbone interact. energy: 0.701 local terms energy: -168.421026 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -692.941596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.941596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.941596 (E_RNA) where: Base-Base interactions energy: -400.806 where: short stacking energy: -147.629 Base-Backbone interact. energy: 1.350 local terms energy: -167.485761 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: -126.000 (S_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: 137 Temperature: 1.000000 Total energy: -684.716383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.716383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.716383 (E_RNA) where: Base-Base interactions energy: -395.992 where: short stacking energy: -155.929 Base-Backbone interact. energy: 1.477 local terms energy: -164.201202 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -692.726959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.726959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.726959 (E_RNA) where: Base-Base interactions energy: -401.377 where: short stacking energy: -153.426 Base-Backbone interact. energy: 1.432 local terms energy: -166.781299 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -696.107735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.107735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.107735 (E_RNA) where: Base-Base interactions energy: -401.751 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.032 local terms energy: -168.324280 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -680.537467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.537467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.337467 (E_RNA) where: Base-Base interactions energy: -395.940 where: short stacking energy: -147.014 Base-Backbone interact. energy: 1.414 local terms energy: -161.811980 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -678.396083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.396083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.396083 (E_RNA) where: Base-Base interactions energy: -390.296 where: short stacking energy: -150.302 Base-Backbone interact. energy: 1.388 local terms energy: -163.488988 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -689.521907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.521907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.521907 (E_RNA) where: Base-Base interactions energy: -404.648 where: short stacking energy: -148.975 Base-Backbone interact. energy: 1.370 local terms energy: -160.243850 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -676.319568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.319568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.319568 (E_RNA) where: Base-Base interactions energy: -388.457 where: short stacking energy: -151.455 Base-Backbone interact. energy: 1.372 local terms energy: -163.234310 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -11.004 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -672.236531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.236531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.236531 (E_RNA) where: Base-Base interactions energy: -391.534 where: short stacking energy: -152.919 Base-Backbone interact. energy: 1.380 local terms energy: -156.081622 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -703.084239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.084239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.084239 (E_RNA) where: Base-Base interactions energy: -408.277 where: short stacking energy: -156.702 Base-Backbone interact. energy: 0.754 local terms energy: -169.561364 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -692.238188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.238188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.238188 (E_RNA) where: Base-Base interactions energy: -400.801 where: short stacking energy: -150.055 Base-Backbone interact. energy: 1.719 local terms energy: -167.155711 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: -126.000 (S_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: 138 Temperature: 1.000000 Total energy: -696.018126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.018126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.018126 (E_RNA) where: Base-Base interactions energy: -404.690 where: short stacking energy: -160.027 Base-Backbone interact. energy: 1.574 local terms energy: -166.902915 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -693.147533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.147533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.147533 (E_RNA) where: Base-Base interactions energy: -397.079 where: short stacking energy: -159.943 Base-Backbone interact. energy: 0.349 local terms energy: -170.417054 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -686.764568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.764568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.764568 (E_RNA) where: Base-Base interactions energy: -394.281 where: short stacking energy: -154.099 Base-Backbone interact. energy: -0.386 local terms energy: -166.097769 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: -126.000 (S_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: 138 Temperature: 1.150000 Total energy: -679.843622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.843622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.843622 (E_RNA) where: Base-Base interactions energy: -391.955 where: short stacking energy: -152.441 Base-Backbone interact. energy: 1.445 local terms energy: -163.332773 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -684.349000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.349000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.349000 (E_RNA) where: Base-Base interactions energy: -394.633 where: short stacking energy: -155.543 Base-Backbone interact. energy: 0.985 local terms energy: -164.700809 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -682.558758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.558758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.558758 (E_RNA) where: Base-Base interactions energy: -395.369 where: short stacking energy: -152.564 Base-Backbone interact. energy: 1.287 local terms energy: -162.476654 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -671.595871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.595871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.595871 (E_RNA) where: Base-Base interactions energy: -388.066 where: short stacking energy: -145.434 Base-Backbone interact. energy: 1.893 local terms energy: -159.422766 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -11.687 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -669.825245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.825245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.825245 (E_RNA) where: Base-Base interactions energy: -384.044 where: short stacking energy: -143.789 Base-Backbone interact. energy: 1.392 local terms energy: -161.173893 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -700.718131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.718131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.718131 (E_RNA) where: Base-Base interactions energy: -408.918 where: short stacking energy: -157.595 Base-Backbone interact. energy: 1.340 local terms energy: -167.139294 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -697.823635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.823635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.823635 (E_RNA) where: Base-Base interactions energy: -404.078 where: short stacking energy: -158.984 Base-Backbone interact. energy: 0.526 local terms energy: -168.272300 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -694.554988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.554988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.554988 (E_RNA) where: Base-Base interactions energy: -403.686 where: short stacking energy: -155.937 Base-Backbone interact. energy: 0.954 local terms energy: -165.822852 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -687.911653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.911653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.911653 (E_RNA) where: Base-Base interactions energy: -401.246 where: short stacking energy: -149.886 Base-Backbone interact. energy: 1.916 local terms energy: -162.581683 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -686.488423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.488423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.488423 (E_RNA) where: Base-Base interactions energy: -397.794 where: short stacking energy: -150.916 Base-Backbone interact. energy: 1.431 local terms energy: -164.125964 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -689.609992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.609992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.609992 (E_RNA) where: Base-Base interactions energy: -398.671 where: short stacking energy: -153.891 Base-Backbone interact. energy: 0.542 local terms energy: -165.480794 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: -126.000 (S_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: 139 Temperature: 1.200000 Total energy: -687.927745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.927745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.927745 (E_RNA) where: Base-Base interactions energy: -402.383 where: short stacking energy: -151.370 Base-Backbone interact. energy: 3.098 local terms energy: -162.642119 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: -126.000 (S_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: 139 Temperature: 1.250000 Total energy: -689.384409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.384409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.384409 (E_RNA) where: Base-Base interactions energy: -402.754 where: short stacking energy: -154.560 Base-Backbone interact. energy: 0.753 local terms energy: -161.383345 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -679.574600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.574600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.574600 (E_RNA) where: Base-Base interactions energy: -386.648 where: short stacking energy: -151.442 Base-Backbone interact. energy: 1.336 local terms energy: -168.262937 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -674.666444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.666444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.666444 (E_RNA) where: Base-Base interactions energy: -390.449 where: short stacking energy: -149.864 Base-Backbone interact. energy: 1.241 local terms energy: -159.458419 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: -126.000 (S_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: 140 Temperature: 0.900000 Total energy: -702.490752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.490752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.490752 (E_RNA) where: Base-Base interactions energy: -403.552 where: short stacking energy: -160.140 Base-Backbone interact. energy: 0.772 local terms energy: -173.710697 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: -126.000 (S_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: 140 Temperature: 0.950000 Total energy: -700.625214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.625214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.625214 (E_RNA) where: Base-Base interactions energy: -404.227 where: short stacking energy: -162.287 Base-Backbone interact. energy: 1.462 local terms energy: -171.859699 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -697.119897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.119897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.119897 (E_RNA) where: Base-Base interactions energy: -403.204 where: short stacking energy: -159.670 Base-Backbone interact. energy: 0.555 local terms energy: -168.470996 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: -126.000 (S_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: 140 Temperature: 1.050000 Total energy: -698.216625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.216625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.216625 (E_RNA) where: Base-Base interactions energy: -403.005 where: short stacking energy: -158.963 Base-Backbone interact. energy: 1.457 local terms energy: -170.668323 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: -126.000 (S_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: 140 Temperature: 1.100000 Total energy: -692.152369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.152369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.152369 (E_RNA) where: Base-Base interactions energy: -402.922 where: short stacking energy: -158.144 Base-Backbone interact. energy: 1.420 local terms energy: -164.650278 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -688.022582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.022582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.022582 (E_RNA) where: Base-Base interactions energy: -396.187 where: short stacking energy: -158.284 Base-Backbone interact. energy: 1.478 local terms energy: -167.314024 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: -126.000 (S_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: 140 Temperature: 1.200000 Total energy: -688.539313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.539313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.339313 (E_RNA) where: Base-Base interactions energy: -395.455 where: short stacking energy: -155.167 Base-Backbone interact. energy: 1.405 local terms energy: -170.289300 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -692.358200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.358200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.358200 (E_RNA) where: Base-Base interactions energy: -399.189 where: short stacking energy: -145.796 Base-Backbone interact. energy: 0.878 local terms energy: -168.046448 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: -126.000 (S_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: -680.286518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.286518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.286518 (E_RNA) where: Base-Base interactions energy: -395.270 where: short stacking energy: -153.130 Base-Backbone interact. energy: 1.015 local terms energy: -160.031177 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -687.500845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.500845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.500845 (E_RNA) where: Base-Base interactions energy: -403.189 where: short stacking energy: -156.507 Base-Backbone interact. energy: 2.269 local terms energy: -160.580939 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -11.313 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: -126.000 (S_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: 141 Temperature: 0.900000 Total energy: -697.537270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.537270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.537270 (E_RNA) where: Base-Base interactions energy: -401.511 where: short stacking energy: -157.763 Base-Backbone interact. energy: 1.440 local terms energy: -171.466445 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: -126.000 (S_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: 141 Temperature: 0.950000 Total energy: -708.973417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.973417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.973417 (E_RNA) where: Base-Base interactions energy: -415.962 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.273 local terms energy: -166.738457 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -703.484437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.484437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.484437 (E_RNA) where: Base-Base interactions energy: -421.632 where: short stacking energy: -154.750 Base-Backbone interact. energy: 1.573 local terms energy: -157.425866 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: -126.000 (S_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: 141 Temperature: 1.050000 Total energy: -684.844930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.844930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.844930 (E_RNA) where: Base-Base interactions energy: -396.622 where: short stacking energy: -156.231 Base-Backbone interact. energy: 1.454 local terms energy: -163.677257 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: -126.000 (S_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: 141 Temperature: 1.100000 Total energy: -690.996331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.996331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.796331 (E_RNA) where: Base-Base interactions energy: -397.846 where: short stacking energy: -151.662 Base-Backbone interact. energy: 1.264 local terms energy: -170.214964 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -683.497649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.497649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.497649 (E_RNA) where: Base-Base interactions energy: -393.554 where: short stacking energy: -155.045 Base-Backbone interact. energy: 1.449 local terms energy: -165.392886 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -683.805182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.805182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.805182 (E_RNA) where: Base-Base interactions energy: -399.263 where: short stacking energy: -149.976 Base-Backbone interact. energy: 1.448 local terms energy: -159.990565 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: -126.000 (S_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: -680.301038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.301038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.301038 (E_RNA) where: Base-Base interactions energy: -391.423 where: short stacking energy: -153.509 Base-Backbone interact. energy: 1.423 local terms energy: -164.301205 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: -126.000 (S_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: 141 Temperature: 1.300000 Total energy: -674.284792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.284792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.284792 (E_RNA) where: Base-Base interactions energy: -384.301 where: short stacking energy: -144.474 Base-Backbone interact. energy: 1.350 local terms energy: -165.334273 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -12.442 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -677.603044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.603044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.603044 (E_RNA) where: Base-Base interactions energy: -390.350 where: short stacking energy: -151.897 Base-Backbone interact. energy: 1.414 local terms energy: -162.667653 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -10.706 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: -126.000 (S_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: 142 Temperature: 0.900000 Total energy: -703.688634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.688634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.488634 (E_RNA) where: Base-Base interactions energy: -411.093 where: short stacking energy: -157.576 Base-Backbone interact. energy: 1.459 local terms energy: -169.855148 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -700.523246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.523246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.523246 (E_RNA) where: Base-Base interactions energy: -403.969 where: short stacking energy: -158.555 Base-Backbone interact. energy: 0.836 local terms energy: -171.389937 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -700.586607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.586607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.586607 (E_RNA) where: Base-Base interactions energy: -416.128 where: short stacking energy: -153.053 Base-Backbone interact. energy: 2.821 local terms energy: -161.279943 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: -126.000 (S_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: 142 Temperature: 1.050000 Total energy: -691.106336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.106336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.106336 (E_RNA) where: Base-Base interactions energy: -403.637 where: short stacking energy: -157.570 Base-Backbone interact. energy: 1.418 local terms energy: -162.887530 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -687.873921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.873921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.873921 (E_RNA) where: Base-Base interactions energy: -395.933 where: short stacking energy: -157.200 Base-Backbone interact. energy: 1.425 local terms energy: -167.365761 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -692.132395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.132395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.132395 (E_RNA) where: Base-Base interactions energy: -402.436 where: short stacking energy: -154.876 Base-Backbone interact. energy: 2.677 local terms energy: -166.373383 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: -126.000 (S_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: -687.029895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.029895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.829895 (E_RNA) where: Base-Base interactions energy: -395.604 where: short stacking energy: -154.537 Base-Backbone interact. energy: 1.479 local terms energy: -168.704561 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -678.343090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.343090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.343090 (E_RNA) where: Base-Base interactions energy: -392.714 where: short stacking energy: -154.836 Base-Backbone interact. energy: 1.112 local terms energy: -160.740848 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -681.482192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.482192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.482192 (E_RNA) where: Base-Base interactions energy: -390.690 where: short stacking energy: -144.179 Base-Backbone interact. energy: 1.399 local terms energy: -166.191566 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: -126.000 (S_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: 142 Temperature: 1.350000 Total energy: -679.604813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.604813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.604813 (E_RNA) where: Base-Base interactions energy: -395.335 where: short stacking energy: -154.807 Base-Backbone interact. energy: 1.475 local terms energy: -159.743890 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: -126.000 (S_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: 143 Temperature: 0.900000 Total energy: -706.013712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.013712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.013712 (E_RNA) where: Base-Base interactions energy: -410.846 where: short stacking energy: -159.283 Base-Backbone interact. energy: 0.596 local terms energy: -169.762953 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: -126.000 (S_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: -698.010439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.010439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.010439 (E_RNA) where: Base-Base interactions energy: -404.926 where: short stacking energy: -153.583 Base-Backbone interact. energy: 0.588 local terms energy: -167.671714 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -697.435696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.435696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.435696 (E_RNA) where: Base-Base interactions energy: -405.694 where: short stacking energy: -158.905 Base-Backbone interact. energy: 1.425 local terms energy: -167.166566 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: -126.000 (S_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: -693.812176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.812176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.812176 (E_RNA) where: Base-Base interactions energy: -401.736 where: short stacking energy: -153.705 Base-Backbone interact. energy: 1.409 local terms energy: -167.485778 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -692.382056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.382056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.382056 (E_RNA) where: Base-Base interactions energy: -396.086 where: short stacking energy: -159.087 Base-Backbone interact. energy: 1.573 local terms energy: -171.869109 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -693.136593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.136593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.136593 (E_RNA) where: Base-Base interactions energy: -399.942 where: short stacking energy: -153.271 Base-Backbone interact. energy: 1.440 local terms energy: -168.634900 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -689.790264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.790264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.590264 (E_RNA) where: Base-Base interactions energy: -399.867 where: short stacking energy: -157.002 Base-Backbone interact. energy: 0.866 local terms energy: -166.588679 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -696.914462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.914462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.914462 (E_RNA) where: Base-Base interactions energy: -403.019 where: short stacking energy: -154.672 Base-Backbone interact. energy: 1.442 local terms energy: -169.337066 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -691.794629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.794629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.794629 (E_RNA) where: Base-Base interactions energy: -402.333 where: short stacking energy: -158.392 Base-Backbone interact. energy: 1.105 local terms energy: -164.566286 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: -126.000 (S_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: 143 Temperature: 1.350000 Total energy: -676.643034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.643034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.643034 (E_RNA) where: Base-Base interactions energy: -392.826 where: short stacking energy: -155.688 Base-Backbone interact. energy: 1.470 local terms energy: -159.287406 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -699.684014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.684014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.684014 (E_RNA) where: Base-Base interactions energy: -405.965 where: short stacking energy: -156.724 Base-Backbone interact. energy: 0.002 local terms energy: -167.720749 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -701.379330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.379330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.379330 (E_RNA) where: Base-Base interactions energy: -406.248 where: short stacking energy: -158.802 Base-Backbone interact. energy: 1.469 local terms energy: -170.600253 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: -126.000 (S_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: -698.224705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.224705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.224705 (E_RNA) where: Base-Base interactions energy: -404.841 where: short stacking energy: -156.232 Base-Backbone interact. energy: 1.463 local terms energy: -168.847149 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -693.565361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.565361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.565361 (E_RNA) where: Base-Base interactions energy: -400.009 where: short stacking energy: -148.435 Base-Backbone interact. energy: 1.947 local terms energy: -169.503602 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -695.283424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.283424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.283424 (E_RNA) where: Base-Base interactions energy: -403.284 where: short stacking energy: -154.545 Base-Backbone interact. energy: 1.429 local terms energy: -167.428285 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -689.695626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.695626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.695626 (E_RNA) where: Base-Base interactions energy: -399.599 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.100 local terms energy: -163.996210 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -11.261 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -694.544355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.544355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.544355 (E_RNA) where: Base-Base interactions energy: -405.083 where: short stacking energy: -158.556 Base-Backbone interact. energy: 1.128 local terms energy: -164.589206 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -682.898399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.898399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.898399 (E_RNA) where: Base-Base interactions energy: -392.694 where: short stacking energy: -154.036 Base-Backbone interact. energy: 1.488 local terms energy: -165.692167 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: -126.000 (S_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: 144 Temperature: 1.300000 Total energy: -674.793800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.793800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.793800 (E_RNA) where: Base-Base interactions energy: -384.884 where: short stacking energy: -145.406 Base-Backbone interact. energy: 1.610 local terms energy: -165.519684 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -678.903439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.903439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.903439 (E_RNA) where: Base-Base interactions energy: -388.520 where: short stacking energy: -148.804 Base-Backbone interact. energy: 0.887 local terms energy: -165.270489 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -702.607438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.607438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.607438 (E_RNA) where: Base-Base interactions energy: -406.269 where: short stacking energy: -156.204 Base-Backbone interact. energy: 1.466 local terms energy: -171.804300 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: -126.000 (S_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: -701.799628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.799628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.799628 (E_RNA) where: Base-Base interactions energy: -408.099 where: short stacking energy: -159.221 Base-Backbone interact. energy: 1.448 local terms energy: -169.149110 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -700.992304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.992304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.992304 (E_RNA) where: Base-Base interactions energy: -405.990 where: short stacking energy: -160.490 Base-Backbone interact. energy: 1.444 local terms energy: -170.445870 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -687.365445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.365445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.365445 (E_RNA) where: Base-Base interactions energy: -400.257 where: short stacking energy: -152.239 Base-Backbone interact. energy: 1.546 local terms energy: -162.654414 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -696.535184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.535184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.335184 (E_RNA) where: Base-Base interactions energy: -404.607 where: short stacking energy: -153.244 Base-Backbone interact. energy: 0.779 local terms energy: -168.506971 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -706.396200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.396200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.396200 (E_RNA) where: Base-Base interactions energy: -410.837 where: short stacking energy: -155.444 Base-Backbone interact. energy: 0.879 local terms energy: -170.437382 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -691.388958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.388958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.388958 (E_RNA) where: Base-Base interactions energy: -406.202 where: short stacking energy: -154.618 Base-Backbone interact. energy: 1.430 local terms energy: -160.616787 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -11.883 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: -126.000 (S_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: 145 Temperature: 1.250000 Total energy: -680.080955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.080955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.080955 (E_RNA) where: Base-Base interactions energy: -391.047 where: short stacking energy: -153.377 Base-Backbone interact. energy: 1.349 local terms energy: -164.382418 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -682.835285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.835285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.835285 (E_RNA) where: Base-Base interactions energy: -393.767 where: short stacking energy: -146.750 Base-Backbone interact. energy: 1.429 local terms energy: -164.496681 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -681.242855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.242855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.242855 (E_RNA) where: Base-Base interactions energy: -401.037 where: short stacking energy: -153.543 Base-Backbone interact. energy: 1.644 local terms energy: -155.849824 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -10.222 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: -126.000 (S_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: -705.401423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.401423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.401423 (E_RNA) where: Base-Base interactions energy: -412.673 where: short stacking energy: -159.369 Base-Backbone interact. energy: -1.064 local terms energy: -165.664737 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: -126.000 (S_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: -703.150752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.150752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.150752 (E_RNA) where: Base-Base interactions energy: -409.757 where: short stacking energy: -150.487 Base-Backbone interact. energy: 1.341 local terms energy: -168.734394 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -697.290839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.290839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.290839 (E_RNA) where: Base-Base interactions energy: -406.910 where: short stacking energy: -154.211 Base-Backbone interact. energy: 1.382 local terms energy: -165.763404 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: -126.000 (S_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: 146 Temperature: 1.050000 Total energy: -700.540011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.540011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.540011 (E_RNA) where: Base-Base interactions energy: -408.388 where: short stacking energy: -157.977 Base-Backbone interact. energy: 1.466 local terms energy: -167.618416 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: -126.000 (S_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: 146 Temperature: 1.100000 Total energy: -692.339106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.339106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.339106 (E_RNA) where: Base-Base interactions energy: -406.649 where: short stacking energy: -151.427 Base-Backbone interact. energy: 1.392 local terms energy: -161.081755 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -693.928761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.928761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.928761 (E_RNA) where: Base-Base interactions energy: -405.331 where: short stacking energy: -153.235 Base-Backbone interact. energy: 2.138 local terms energy: -164.736330 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -690.276526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.276526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.276526 (E_RNA) where: Base-Base interactions energy: -394.744 where: short stacking energy: -156.216 Base-Backbone interact. energy: -1.381 local terms energy: -168.151262 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: -126.000 (S_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: 146 Temperature: 1.250000 Total energy: -665.181605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.181605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.181605 (E_RNA) where: Base-Base interactions energy: -385.818 where: short stacking energy: -145.359 Base-Backbone interact. energy: 0.069 local terms energy: -153.433517 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -692.368148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.368148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.168148 (E_RNA) where: Base-Base interactions energy: -399.366 where: short stacking energy: -157.688 Base-Backbone interact. energy: 1.956 local terms energy: -170.758157 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -679.485235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.485235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.485235 (E_RNA) where: Base-Base interactions energy: -387.378 where: short stacking energy: -145.320 Base-Backbone interact. energy: 1.400 local terms energy: -167.507278 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: -126.000 (S_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: -706.467926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.467926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.467926 (E_RNA) where: Base-Base interactions energy: -414.845 where: short stacking energy: -154.065 Base-Backbone interact. energy: 1.134 local terms energy: -166.756758 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -704.256466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.256466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.256466 (E_RNA) where: Base-Base interactions energy: -414.488 where: short stacking energy: -158.889 Base-Backbone interact. energy: 0.510 local terms energy: -164.277869 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: -126.000 (S_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: -693.302420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.302420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.302420 (E_RNA) where: Base-Base interactions energy: -403.205 where: short stacking energy: -160.393 Base-Backbone interact. energy: 1.386 local terms energy: -165.483293 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: -126.000 (S_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: 147 Temperature: 1.050000 Total energy: -699.348599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.348599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.348599 (E_RNA) where: Base-Base interactions energy: -400.357 where: short stacking energy: -152.523 Base-Backbone interact. energy: 1.622 local terms energy: -174.613472 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: -126.000 (S_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: 147 Temperature: 1.100000 Total energy: -695.937163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.937163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.937163 (E_RNA) where: Base-Base interactions energy: -407.394 where: short stacking energy: -156.186 Base-Backbone interact. energy: 2.178 local terms energy: -164.721112 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -692.428320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.428320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.428320 (E_RNA) where: Base-Base interactions energy: -399.927 where: short stacking energy: -154.515 Base-Backbone interact. energy: 1.395 local terms energy: -167.896768 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -696.253843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.253843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.253843 (E_RNA) where: Base-Base interactions energy: -406.256 where: short stacking energy: -158.555 Base-Backbone interact. energy: 2.426 local terms energy: -166.423668 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: -126.000 (S_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: 147 Temperature: 1.250000 Total energy: -680.915555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.915555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.715555 (E_RNA) where: Base-Base interactions energy: -392.228 where: short stacking energy: -156.029 Base-Backbone interact. energy: 1.402 local terms energy: -165.889120 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -12.104 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -685.972150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.972150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.972150 (E_RNA) where: Base-Base interactions energy: -395.376 where: short stacking energy: -154.631 Base-Backbone interact. energy: 1.396 local terms energy: -165.992509 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: -126.000 (S_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: 147 Temperature: 1.350000 Total energy: -673.162064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.162064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.162064 (E_RNA) where: Base-Base interactions energy: -386.126 where: short stacking energy: -146.463 Base-Backbone interact. energy: 1.600 local terms energy: -162.636145 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -706.327611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.327611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.327611 (E_RNA) where: Base-Base interactions energy: -410.330 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.092 local terms energy: -169.905827 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: -126.000 (S_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: -698.595392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.595392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.595392 (E_RNA) where: Base-Base interactions energy: -410.659 where: short stacking energy: -154.323 Base-Backbone interact. energy: 1.470 local terms energy: -163.406471 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -12.103 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: -126.000 (S_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: 148 Temperature: 1.000000 Total energy: -700.825232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.825232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.825232 (E_RNA) where: Base-Base interactions energy: -405.577 where: short stacking energy: -157.956 Base-Backbone interact. energy: 2.716 local terms energy: -171.963497 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: -126.000 (S_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: -695.271864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.271864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.271864 (E_RNA) where: Base-Base interactions energy: -403.050 where: short stacking energy: -154.005 Base-Backbone interact. energy: 1.341 local terms energy: -167.562254 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -695.483879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.483879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.483879 (E_RNA) where: Base-Base interactions energy: -400.201 where: short stacking energy: -153.857 Base-Backbone interact. energy: 1.280 local terms energy: -170.563191 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -684.619476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.619476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.619476 (E_RNA) where: Base-Base interactions energy: -397.769 where: short stacking energy: -156.968 Base-Backbone interact. energy: 1.082 local terms energy: -161.932370 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: -126.000 (S_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: 148 Temperature: 1.200000 Total energy: -686.485546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.485546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.485546 (E_RNA) where: Base-Base interactions energy: -395.016 where: short stacking energy: -150.488 Base-Backbone interact. energy: 2.063 local terms energy: -167.531950 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -678.993704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.993704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.993704 (E_RNA) where: Base-Base interactions energy: -387.899 where: short stacking energy: -147.640 Base-Backbone interact. energy: 1.376 local terms energy: -166.471233 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -690.383634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.383634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.383634 (E_RNA) where: Base-Base interactions energy: -405.100 where: short stacking energy: -151.707 Base-Backbone interact. energy: 1.313 local terms energy: -160.596450 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: -126.000 (S_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: 148 Temperature: 1.350000 Total energy: -680.796305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.796305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.796305 (E_RNA) where: Base-Base interactions energy: -396.307 where: short stacking energy: -147.034 Base-Backbone interact. energy: 1.351 local terms energy: -159.840805 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -707.636095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.636095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.636095 (E_RNA) where: Base-Base interactions energy: -413.008 where: short stacking energy: -158.943 Base-Backbone interact. energy: 0.945 local terms energy: -169.573219 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: -126.000 (S_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: 149 Temperature: 0.950000 Total energy: -699.911077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.911077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.911077 (E_RNA) where: Base-Base interactions energy: -402.463 where: short stacking energy: -155.234 Base-Backbone interact. energy: -0.100 local terms energy: -171.347575 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: -126.000 (S_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: 149 Temperature: 1.000000 Total energy: -697.163076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.163076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.163076 (E_RNA) where: Base-Base interactions energy: -402.102 where: short stacking energy: -157.554 Base-Backbone interact. energy: 0.794 local terms energy: -169.854963 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -12.025 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -695.925308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.925308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.725308 (E_RNA) where: Base-Base interactions energy: -401.976 where: short stacking energy: -157.466 Base-Backbone interact. energy: 0.790 local terms energy: -170.539936 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -693.455581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.455581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.455581 (E_RNA) where: Base-Base interactions energy: -399.084 where: short stacking energy: -157.097 Base-Backbone interact. energy: 0.970 local terms energy: -169.341319 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -695.407289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.407289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.407289 (E_RNA) where: Base-Base interactions energy: -407.187 where: short stacking energy: -158.705 Base-Backbone interact. energy: 1.449 local terms energy: -163.669461 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: -126.000 (S_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: 149 Temperature: 1.200000 Total energy: -686.823611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.823611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.823611 (E_RNA) where: Base-Base interactions energy: -398.399 where: short stacking energy: -149.124 Base-Backbone interact. energy: 2.062 local terms energy: -164.486347 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -12.565 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -689.111326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.111326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.111326 (E_RNA) where: Base-Base interactions energy: -401.850 where: short stacking energy: -156.097 Base-Backbone interact. energy: 1.489 local terms energy: -162.750262 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -680.237660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.237660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.237660 (E_RNA) where: Base-Base interactions energy: -397.004 where: short stacking energy: -153.817 Base-Backbone interact. energy: 1.555 local terms energy: -158.788541 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: -126.000 (S_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: 149 Temperature: 1.350000 Total energy: -678.496212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.496212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.496212 (E_RNA) where: Base-Base interactions energy: -389.317 where: short stacking energy: -148.197 Base-Backbone interact. energy: 1.469 local terms energy: -164.648736 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: -126.000 (S_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: 150 Temperature: 0.900000 Total energy: -704.062995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.062995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.062995 (E_RNA) where: Base-Base interactions energy: -407.564 where: short stacking energy: -161.300 Base-Backbone interact. energy: 1.253 local terms energy: -171.752506 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -702.050508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.050508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.050508 (E_RNA) where: Base-Base interactions energy: -407.056 where: short stacking energy: -156.282 Base-Backbone interact. energy: 0.834 local terms energy: -169.827783 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -697.783948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.783948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.783948 (E_RNA) where: Base-Base interactions energy: -405.718 where: short stacking energy: -160.471 Base-Backbone interact. energy: 1.495 local terms energy: -167.560869 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -697.164160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.164160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.164160 (E_RNA) where: Base-Base interactions energy: -402.141 where: short stacking energy: -156.931 Base-Backbone interact. energy: 0.132 local terms energy: -169.154311 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: -126.000 (S_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: 150 Temperature: 1.100000 Total energy: -689.178097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.178097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.178097 (E_RNA) where: Base-Base interactions energy: -399.454 where: short stacking energy: -148.311 Base-Backbone interact. energy: 1.349 local terms energy: -165.072644 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: -126.000 (S_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: -689.382903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.382903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.382903 (E_RNA) where: Base-Base interactions energy: -398.653 where: short stacking energy: -157.494 Base-Backbone interact. energy: 1.405 local terms energy: -166.134265 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -687.654668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.654668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.654668 (E_RNA) where: Base-Base interactions energy: -398.425 where: short stacking energy: -153.017 Base-Backbone interact. energy: 0.887 local terms energy: -164.117566 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -8.934 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -688.735090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.735090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.535090 (E_RNA) where: Base-Base interactions energy: -400.423 where: short stacking energy: -156.766 Base-Backbone interact. energy: 1.442 local terms energy: -165.553589 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -11.918 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -676.017262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.017262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.017262 (E_RNA) where: Base-Base interactions energy: -391.351 where: short stacking energy: -146.692 Base-Backbone interact. energy: 4.132 local terms energy: -162.799148 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: -126.000 (S_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: 150 Temperature: 1.350000 Total energy: -677.125780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.125780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.125780 (E_RNA) where: Base-Base interactions energy: -386.194 where: short stacking energy: -144.300 Base-Backbone interact. energy: 1.479 local terms energy: -166.410160 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: -126.000 (S_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: 151 Temperature: 0.900000 Total energy: -704.384666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.384666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.384666 (E_RNA) where: Base-Base interactions energy: -406.943 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.245 local terms energy: -171.196022 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: -126.000 (S_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: 151 Temperature: 0.950000 Total energy: -707.842671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.842671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.842671 (E_RNA) where: Base-Base interactions energy: -415.407 where: short stacking energy: -152.856 Base-Backbone interact. energy: 1.376 local terms energy: -167.811483 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -694.566049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.566049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.566049 (E_RNA) where: Base-Base interactions energy: -401.022 where: short stacking energy: -157.643 Base-Backbone interact. energy: 0.389 local terms energy: -167.933120 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: -126.000 (S_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: 151 Temperature: 1.050000 Total energy: -691.631603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.631603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.631603 (E_RNA) where: Base-Base interactions energy: -404.780 where: short stacking energy: -147.054 Base-Backbone interact. energy: 1.057 local terms energy: -161.908479 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -700.065172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.065172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.065172 (E_RNA) where: Base-Base interactions energy: -407.860 where: short stacking energy: -158.580 Base-Backbone interact. energy: 1.431 local terms energy: -167.636008 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -687.940963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.940963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.940963 (E_RNA) where: Base-Base interactions energy: -395.689 where: short stacking energy: -152.052 Base-Backbone interact. energy: 1.346 local terms energy: -167.597660 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: -126.000 (S_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: -686.150857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.150857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.150857 (E_RNA) where: Base-Base interactions energy: -399.140 where: short stacking energy: -151.849 Base-Backbone interact. energy: 1.412 local terms energy: -162.422522 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -692.125848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.125848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.125848 (E_RNA) where: Base-Base interactions energy: -404.694 where: short stacking energy: -153.433 Base-Backbone interact. energy: 1.447 local terms energy: -162.879383 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -683.135898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.135898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.135898 (E_RNA) where: Base-Base interactions energy: -391.023 where: short stacking energy: -146.097 Base-Backbone interact. energy: 1.334 local terms energy: -167.446879 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: -126.000 (S_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: 151 Temperature: 1.350000 Total energy: -679.193276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.193276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.193276 (E_RNA) where: Base-Base interactions energy: -395.822 where: short stacking energy: -149.662 Base-Backbone interact. energy: 1.159 local terms energy: -158.530244 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -703.241620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.241620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.241620 (E_RNA) where: Base-Base interactions energy: -408.033 where: short stacking energy: -158.234 Base-Backbone interact. energy: 1.434 local terms energy: -170.642518 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: -126.000 (S_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: 152 Temperature: 0.950000 Total energy: -694.352000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.352000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.352000 (E_RNA) where: Base-Base interactions energy: -399.266 where: short stacking energy: -157.733 Base-Backbone interact. energy: 1.432 local terms energy: -170.517655 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: -126.000 (S_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: 152 Temperature: 1.000000 Total energy: -697.207786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.207786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.207786 (E_RNA) where: Base-Base interactions energy: -410.840 where: short stacking energy: -153.850 Base-Backbone interact. energy: 1.580 local terms energy: -161.947254 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -693.822211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.822211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.822211 (E_RNA) where: Base-Base interactions energy: -403.244 where: short stacking energy: -154.205 Base-Backbone interact. energy: 1.264 local terms energy: -165.842321 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: -126.000 (S_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: 152 Temperature: 1.100000 Total energy: -697.313079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.313079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.313079 (E_RNA) where: Base-Base interactions energy: -405.821 where: short stacking energy: -157.358 Base-Backbone interact. energy: 1.417 local terms energy: -166.909136 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -677.492276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.492276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.492276 (E_RNA) where: Base-Base interactions energy: -391.321 where: short stacking energy: -152.630 Base-Backbone interact. energy: 1.427 local terms energy: -161.598240 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -682.507707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.507707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.507707 (E_RNA) where: Base-Base interactions energy: -392.890 where: short stacking energy: -154.472 Base-Backbone interact. energy: 1.150 local terms energy: -164.767719 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: -126.000 (S_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: -677.486126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.486126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.486126 (E_RNA) where: Base-Base interactions energy: -390.937 where: short stacking energy: -151.650 Base-Backbone interact. energy: 1.448 local terms energy: -161.996623 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: -126.000 (S_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: 152 Temperature: 1.300000 Total energy: -673.387941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.387941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.387941 (E_RNA) where: Base-Base interactions energy: -392.212 where: short stacking energy: -146.371 Base-Backbone interact. energy: 3.683 local terms energy: -158.858446 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: -126.000 (S_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: 152 Temperature: 1.350000 Total energy: -685.216357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.216357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.016357 (E_RNA) where: Base-Base interactions energy: -398.709 where: short stacking energy: -146.334 Base-Backbone interact. energy: 1.309 local terms energy: -163.615553 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -698.267697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.267697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.267697 (E_RNA) where: Base-Base interactions energy: -406.761 where: short stacking energy: -147.883 Base-Backbone interact. energy: 1.934 local terms energy: -167.440437 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: -126.000 (S_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: 153 Temperature: 0.950000 Total energy: -697.127729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.127729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.127729 (E_RNA) where: Base-Base interactions energy: -403.907 where: short stacking energy: -157.087 Base-Backbone interact. energy: 0.529 local terms energy: -167.750292 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: -126.000 (S_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: 153 Temperature: 1.000000 Total energy: -694.487141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.487141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.487141 (E_RNA) where: Base-Base interactions energy: -399.107 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.108 local terms energy: -169.272069 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: -126.000 (S_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: -697.462282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.462282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.462282 (E_RNA) where: Base-Base interactions energy: -404.435 where: short stacking energy: -153.298 Base-Backbone interact. energy: 1.388 local terms energy: -168.415005 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -11.144 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -696.074999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.074999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.874999 (E_RNA) where: Base-Base interactions energy: -410.627 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.399 local terms energy: -160.849677 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -696.558393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.558393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.558393 (E_RNA) where: Base-Base interactions energy: -409.373 where: short stacking energy: -160.041 Base-Backbone interact. energy: 1.743 local terms energy: -162.927891 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -692.764857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.764857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.764857 (E_RNA) where: Base-Base interactions energy: -405.712 where: short stacking energy: -148.821 Base-Backbone interact. energy: 1.310 local terms energy: -162.362306 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: -126.000 (S_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: 153 Temperature: 1.250000 Total energy: -685.915767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.915767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.915767 (E_RNA) where: Base-Base interactions energy: -397.589 where: short stacking energy: -147.219 Base-Backbone interact. energy: 1.452 local terms energy: -163.778805 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -680.271521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.271521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.271521 (E_RNA) where: Base-Base interactions energy: -388.917 where: short stacking energy: -149.970 Base-Backbone interact. energy: 1.480 local terms energy: -166.834733 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: -126.000 (S_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: 153 Temperature: 1.350000 Total energy: -681.130570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.130570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.130570 (E_RNA) where: Base-Base interactions energy: -399.721 where: short stacking energy: -148.202 Base-Backbone interact. energy: 1.428 local terms energy: -156.837028 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -11.672 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: -126.000 (S_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: 154 Temperature: 0.900000 Total energy: -700.145582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.145582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.145582 (E_RNA) where: Base-Base interactions energy: -406.847 where: short stacking energy: -161.318 Base-Backbone interact. energy: 0.676 local terms energy: -167.974443 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: -126.000 (S_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: 154 Temperature: 0.950000 Total energy: -699.834860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.834860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.834860 (E_RNA) where: Base-Base interactions energy: -406.104 where: short stacking energy: -156.122 Base-Backbone interact. energy: 1.010 local terms energy: -168.740535 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: -126.000 (S_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: -698.615246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.615246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.615246 (E_RNA) where: Base-Base interactions energy: -407.345 where: short stacking energy: -156.794 Base-Backbone interact. energy: 1.466 local terms energy: -166.736750 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -11.603 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: -126.000 (S_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: 154 Temperature: 1.050000 Total energy: -697.329589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.329589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.329589 (E_RNA) where: Base-Base interactions energy: -400.855 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.104 local terms energy: -170.370810 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -691.557929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.557929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.557929 (E_RNA) where: Base-Base interactions energy: -399.052 where: short stacking energy: -155.395 Base-Backbone interact. energy: 1.452 local terms energy: -167.957857 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: -126.000 (S_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: -687.865424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.865424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.865424 (E_RNA) where: Base-Base interactions energy: -395.534 where: short stacking energy: -149.099 Base-Backbone interact. energy: 1.420 local terms energy: -167.752047 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -697.648269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.648269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.648269 (E_RNA) where: Base-Base interactions energy: -410.061 where: short stacking energy: -153.181 Base-Backbone interact. energy: 1.329 local terms energy: -162.916521 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: -126.000 (S_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: 154 Temperature: 1.250000 Total energy: -690.407905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.407905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.407905 (E_RNA) where: Base-Base interactions energy: -397.026 where: short stacking energy: -150.346 Base-Backbone interact. energy: 1.439 local terms energy: -168.820030 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -692.164473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.164473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.164473 (E_RNA) where: Base-Base interactions energy: -404.877 where: short stacking energy: -153.249 Base-Backbone interact. energy: 1.816 local terms energy: -163.104329 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -685.505010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.505010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.505010 (E_RNA) where: Base-Base interactions energy: -406.627 where: short stacking energy: -140.264 Base-Backbone interact. energy: 1.368 local terms energy: -154.246254 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -11.313 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: -126.000 (S_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: 155 Temperature: 0.900000 Total energy: -703.707448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.707448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.707448 (E_RNA) where: Base-Base interactions energy: -410.323 where: short stacking energy: -151.843 Base-Backbone interact. energy: 0.341 local terms energy: -167.725148 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -702.560621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.560621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.560621 (E_RNA) where: Base-Base interactions energy: -406.453 where: short stacking energy: -158.220 Base-Backbone interact. energy: 1.433 local terms energy: -171.539978 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: -126.000 (S_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: 155 Temperature: 1.000000 Total energy: -683.225482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.225482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.225482 (E_RNA) where: Base-Base interactions energy: -394.718 where: short stacking energy: -151.646 Base-Backbone interact. energy: 1.393 local terms energy: -163.900605 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -700.958521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.958521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.958521 (E_RNA) where: Base-Base interactions energy: -409.377 where: short stacking energy: -159.544 Base-Backbone interact. energy: 1.451 local terms energy: -167.032467 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: -126.000 (S_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: 155 Temperature: 1.100000 Total energy: -684.964942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.964942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.964942 (E_RNA) where: Base-Base interactions energy: -401.033 where: short stacking energy: -145.263 Base-Backbone interact. energy: 1.436 local terms energy: -159.367873 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -699.504544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.504544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.504544 (E_RNA) where: Base-Base interactions energy: -409.401 where: short stacking energy: -151.553 Base-Backbone interact. energy: 1.990 local terms energy: -166.093432 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: -126.000 (S_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: -681.434028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.434028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.434028 (E_RNA) where: Base-Base interactions energy: -390.364 where: short stacking energy: -152.989 Base-Backbone interact. energy: 1.495 local terms energy: -166.565311 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: -126.000 (S_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: 155 Temperature: 1.250000 Total energy: -681.787435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.787435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.587435 (E_RNA) where: Base-Base interactions energy: -393.439 where: short stacking energy: -149.388 Base-Backbone interact. energy: 2.130 local terms energy: -166.279283 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -674.605925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.605925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.605925 (E_RNA) where: Base-Base interactions energy: -385.906 where: short stacking energy: -148.711 Base-Backbone interact. energy: 0.089 local terms energy: -162.788151 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -693.102412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.102412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.102412 (E_RNA) where: Base-Base interactions energy: -402.553 where: short stacking energy: -154.839 Base-Backbone interact. energy: 0.565 local terms energy: -165.114946 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -11.700 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -704.109074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.109074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.109074 (E_RNA) where: Base-Base interactions energy: -406.520 where: short stacking energy: -160.160 Base-Backbone interact. energy: 1.456 local terms energy: -173.044842 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: -126.000 (S_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: 156 Temperature: 0.950000 Total energy: -699.203851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.203851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.203851 (E_RNA) where: Base-Base interactions energy: -408.493 where: short stacking energy: -150.719 Base-Backbone interact. energy: 1.451 local terms energy: -166.161378 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -697.081015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.081015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.081015 (E_RNA) where: Base-Base interactions energy: -400.277 where: short stacking energy: -160.675 Base-Backbone interact. energy: 1.443 local terms energy: -172.247311 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: -126.000 (S_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: 156 Temperature: 1.050000 Total energy: -687.937517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.937517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.937517 (E_RNA) where: Base-Base interactions energy: -395.371 where: short stacking energy: -154.739 Base-Backbone interact. energy: 1.472 local terms energy: -168.038684 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: -126.000 (S_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: 156 Temperature: 1.100000 Total energy: -693.105563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.105563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.105563 (E_RNA) where: Base-Base interactions energy: -401.910 where: short stacking energy: -159.110 Base-Backbone interact. energy: 1.440 local terms energy: -166.635885 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: -126.000 (S_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: 156 Temperature: 1.150000 Total energy: -682.436406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.436406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.436406 (E_RNA) where: Base-Base interactions energy: -398.593 where: short stacking energy: -155.680 Base-Backbone interact. energy: 1.464 local terms energy: -159.307097 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: -126.000 (S_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: 156 Temperature: 1.200000 Total energy: -687.444559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.444559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.444559 (E_RNA) where: Base-Base interactions energy: -398.265 where: short stacking energy: -158.431 Base-Backbone interact. energy: 1.400 local terms energy: -164.579704 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: -126.000 (S_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: -674.093983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.093983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.893983 (E_RNA) where: Base-Base interactions energy: -397.715 where: short stacking energy: -148.384 Base-Backbone interact. energy: 1.367 local terms energy: -153.545653 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -12.605 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -691.117095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.117095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.117095 (E_RNA) where: Base-Base interactions energy: -401.193 where: short stacking energy: -157.017 Base-Backbone interact. energy: 1.450 local terms energy: -165.374835 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: -126.000 (S_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: 156 Temperature: 1.350000 Total energy: -690.570014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.570014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.570014 (E_RNA) where: Base-Base interactions energy: -400.738 where: short stacking energy: -156.115 Base-Backbone interact. energy: 1.474 local terms energy: -165.305889 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -696.750091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.750091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.750091 (E_RNA) where: Base-Base interactions energy: -399.802 where: short stacking energy: -152.948 Base-Backbone interact. energy: 0.278 local terms energy: -171.225900 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -698.608480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.608480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.608480 (E_RNA) where: Base-Base interactions energy: -404.114 where: short stacking energy: -158.873 Base-Backbone interact. energy: 1.396 local terms energy: -169.890680 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -696.971508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.971508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.971508 (E_RNA) where: Base-Base interactions energy: -404.538 where: short stacking energy: -154.911 Base-Backbone interact. energy: 1.456 local terms energy: -167.889152 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -697.244909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.244909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.044909 (E_RNA) where: Base-Base interactions energy: -411.086 where: short stacking energy: -158.353 Base-Backbone interact. energy: 0.842 local terms energy: -162.801276 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -12.447 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -685.264874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.264874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.264874 (E_RNA) where: Base-Base interactions energy: -394.399 where: short stacking energy: -157.242 Base-Backbone interact. energy: 1.372 local terms energy: -166.238678 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: -126.000 (S_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: 157 Temperature: 1.150000 Total energy: -690.524316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.524316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.524316 (E_RNA) where: Base-Base interactions energy: -403.028 where: short stacking energy: -152.116 Base-Backbone interact. energy: 1.346 local terms energy: -162.841841 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: -126.000 (S_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: 157 Temperature: 1.200000 Total energy: -687.838154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.838154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.838154 (E_RNA) where: Base-Base interactions energy: -396.860 where: short stacking energy: -156.993 Base-Backbone interact. energy: 0.385 local terms energy: -165.362621 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: -126.000 (S_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: 157 Temperature: 1.250000 Total energy: -683.308425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.308425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.108425 (E_RNA) where: Base-Base interactions energy: -396.070 where: short stacking energy: -152.238 Base-Backbone interact. energy: 1.856 local terms energy: -164.894605 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -678.874016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.874016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.874016 (E_RNA) where: Base-Base interactions energy: -389.243 where: short stacking energy: -152.438 Base-Backbone interact. energy: 1.233 local terms energy: -164.864340 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: -126.000 (S_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: 157 Temperature: 1.350000 Total energy: -684.126157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.126157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.126157 (E_RNA) where: Base-Base interactions energy: -394.517 where: short stacking energy: -147.152 Base-Backbone interact. energy: 1.400 local terms energy: -165.008393 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -698.696120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.696120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.696120 (E_RNA) where: Base-Base interactions energy: -406.270 where: short stacking energy: -155.592 Base-Backbone interact. energy: 1.412 local terms energy: -167.838842 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: -126.000 (S_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: 158 Temperature: 0.950000 Total energy: -701.324029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.324029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.324029 (E_RNA) where: Base-Base interactions energy: -402.305 where: short stacking energy: -157.660 Base-Backbone interact. energy: 0.572 local terms energy: -173.590810 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -696.620880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.620880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.620880 (E_RNA) where: Base-Base interactions energy: -406.803 where: short stacking energy: -157.781 Base-Backbone interact. energy: 0.550 local terms energy: -164.368328 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -705.453159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.453159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.453159 (E_RNA) where: Base-Base interactions energy: -413.643 where: short stacking energy: -155.386 Base-Backbone interact. energy: 0.252 local terms energy: -166.061587 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: -126.000 (S_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: 158 Temperature: 1.100000 Total energy: -693.863149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.863149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.863149 (E_RNA) where: Base-Base interactions energy: -404.957 where: short stacking energy: -153.059 Base-Backbone interact. energy: 1.433 local terms energy: -164.339092 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -691.496484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.496484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.496484 (E_RNA) where: Base-Base interactions energy: -397.050 where: short stacking energy: -157.629 Base-Backbone interact. energy: 1.480 local terms energy: -169.926894 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -681.722131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.722131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.722131 (E_RNA) where: Base-Base interactions energy: -391.476 where: short stacking energy: -144.675 Base-Backbone interact. energy: 1.201 local terms energy: -165.447019 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: -126.000 (S_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: 158 Temperature: 1.250000 Total energy: -692.657297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.657297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.657297 (E_RNA) where: Base-Base interactions energy: -407.372 where: short stacking energy: -149.775 Base-Backbone interact. energy: 1.331 local terms energy: -160.616211 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: -126.000 (S_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: 158 Temperature: 1.300000 Total energy: -689.361345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.361345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.361345 (E_RNA) where: Base-Base interactions energy: -397.984 where: short stacking energy: -144.095 Base-Backbone interact. energy: 0.953 local terms energy: -166.329755 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: -126.000 (S_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: -672.667427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.667427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.667427 (E_RNA) where: Base-Base interactions energy: -383.722 where: short stacking energy: -142.828 Base-Backbone interact. energy: 1.420 local terms energy: -164.365174 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -695.230349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.230349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.230349 (E_RNA) where: Base-Base interactions energy: -405.539 where: short stacking energy: -154.857 Base-Backbone interact. energy: 0.788 local terms energy: -164.479522 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: -126.000 (S_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: 159 Temperature: 0.950000 Total energy: -703.652759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.652759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.652759 (E_RNA) where: Base-Base interactions energy: -411.172 where: short stacking energy: -157.886 Base-Backbone interact. energy: 1.023 local terms energy: -167.504164 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -701.959236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.959236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.959236 (E_RNA) where: Base-Base interactions energy: -406.687 where: short stacking energy: -160.117 Base-Backbone interact. energy: 1.441 local terms energy: -170.712669 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -704.688997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.688997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.688997 (E_RNA) where: Base-Base interactions energy: -417.178 where: short stacking energy: -154.615 Base-Backbone interact. energy: 1.456 local terms energy: -162.966794 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: -126.000 (S_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: 159 Temperature: 1.100000 Total energy: -693.053237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.053237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.053237 (E_RNA) where: Base-Base interactions energy: -399.808 where: short stacking energy: -156.239 Base-Backbone interact. energy: 1.394 local terms energy: -168.639222 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: -126.000 (S_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: 159 Temperature: 1.150000 Total energy: -683.947751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.947751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.947751 (E_RNA) where: Base-Base interactions energy: -395.378 where: short stacking energy: -148.250 Base-Backbone interact. energy: 1.835 local terms energy: -164.404087 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -683.829362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.829362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.829362 (E_RNA) where: Base-Base interactions energy: -391.921 where: short stacking energy: -153.516 Base-Backbone interact. energy: 0.741 local terms energy: -166.649441 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: -126.000 (S_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: 159 Temperature: 1.250000 Total energy: -681.884585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.884585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.884585 (E_RNA) where: Base-Base interactions energy: -399.059 where: short stacking energy: -152.913 Base-Backbone interact. energy: 0.886 local terms energy: -157.711550 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: -126.000 (S_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: 159 Temperature: 1.300000 Total energy: -691.264627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.264627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.264627 (E_RNA) where: Base-Base interactions energy: -407.086 where: short stacking energy: -148.712 Base-Backbone interact. energy: 1.212 local terms energy: -159.390000 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: -126.000 (S_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: -669.224390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.224390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.224390 (E_RNA) where: Base-Base interactions energy: -383.500 where: short stacking energy: -147.354 Base-Backbone interact. energy: 1.485 local terms energy: -161.209582 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -702.391728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.391728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.391728 (E_RNA) where: Base-Base interactions energy: -410.089 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.136 local terms energy: -166.166021 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -703.501289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.501289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.501289 (E_RNA) where: Base-Base interactions energy: -407.440 where: short stacking energy: -158.412 Base-Backbone interact. energy: 0.956 local terms energy: -171.016484 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -698.111946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.111946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.111946 (E_RNA) where: Base-Base interactions energy: -404.769 where: short stacking energy: -155.536 Base-Backbone interact. energy: 1.760 local terms energy: -169.102789 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -696.019715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.019715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.019715 (E_RNA) where: Base-Base interactions energy: -400.706 where: short stacking energy: -158.881 Base-Backbone interact. energy: 2.784 local terms energy: -172.098244 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: -126.000 (S_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: -690.551514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.551514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.551514 (E_RNA) where: Base-Base interactions energy: -401.555 where: short stacking energy: -153.258 Base-Backbone interact. energy: 0.620 local terms energy: -163.616774 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: -126.000 (S_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: 160 Temperature: 1.150000 Total energy: -686.373865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.373865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.373865 (E_RNA) where: Base-Base interactions energy: -402.480 where: short stacking energy: -146.746 Base-Backbone interact. energy: 1.409 local terms energy: -159.302359 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: -126.000 (S_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: 160 Temperature: 1.200000 Total energy: -692.846386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.846386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.846386 (E_RNA) where: Base-Base interactions energy: -404.823 where: short stacking energy: -150.665 Base-Backbone interact. energy: 2.267 local terms energy: -164.290358 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -684.542516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.542516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.542516 (E_RNA) where: Base-Base interactions energy: -393.227 where: short stacking energy: -144.699 Base-Backbone interact. energy: 1.318 local terms energy: -166.633753 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: -126.000 (S_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: 160 Temperature: 1.300000 Total energy: -681.400567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.400567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.200567 (E_RNA) where: Base-Base interactions energy: -394.284 where: short stacking energy: -150.017 Base-Backbone interact. energy: 1.259 local terms energy: -164.174610 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -678.622245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.622245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.622245 (E_RNA) where: Base-Base interactions energy: -393.019 where: short stacking energy: -149.772 Base-Backbone interact. energy: 1.248 local terms energy: -160.851027 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -699.294314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.294314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.294314 (E_RNA) where: Base-Base interactions energy: -405.726 where: short stacking energy: -157.888 Base-Backbone interact. energy: 1.442 local terms energy: -169.010686 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -700.204395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.204395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.204395 (E_RNA) where: Base-Base interactions energy: -404.711 where: short stacking energy: -157.145 Base-Backbone interact. energy: 1.433 local terms energy: -170.926405 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: -126.000 (S_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: 161 Temperature: 1.000000 Total energy: -699.311390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.311390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.311390 (E_RNA) where: Base-Base interactions energy: -404.943 where: short stacking energy: -157.793 Base-Backbone interact. energy: 1.391 local terms energy: -169.759021 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -688.892064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.892064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.892064 (E_RNA) where: Base-Base interactions energy: -394.135 where: short stacking energy: -157.990 Base-Backbone interact. energy: 1.176 local terms energy: -169.933176 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: -126.000 (S_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: 161 Temperature: 1.100000 Total energy: -683.544382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.544382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.544382 (E_RNA) where: Base-Base interactions energy: -397.511 where: short stacking energy: -158.114 Base-Backbone interact. energy: 2.305 local terms energy: -162.337784 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: -126.000 (S_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: 161 Temperature: 1.150000 Total energy: -688.651937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.651937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.651937 (E_RNA) where: Base-Base interactions energy: -396.175 where: short stacking energy: -154.461 Base-Backbone interact. energy: 1.672 local terms energy: -168.148848 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -684.562722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.562722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.562722 (E_RNA) where: Base-Base interactions energy: -397.261 where: short stacking energy: -156.410 Base-Backbone interact. energy: 1.786 local terms energy: -163.087948 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -680.364861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.364861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.364861 (E_RNA) where: Base-Base interactions energy: -391.947 where: short stacking energy: -146.506 Base-Backbone interact. energy: 1.522 local terms energy: -163.939932 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -685.024092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.024092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.024092 (E_RNA) where: Base-Base interactions energy: -400.237 where: short stacking energy: -157.699 Base-Backbone interact. energy: 1.447 local terms energy: -160.233822 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -12.129 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: -126.000 (S_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: 161 Temperature: 1.350000 Total energy: -683.394028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.394028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.394028 (E_RNA) where: Base-Base interactions energy: -400.621 where: short stacking energy: -154.578 Base-Backbone interact. energy: 1.411 local terms energy: -158.183826 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: -126.000 (S_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: 162 Temperature: 0.900000 Total energy: -705.734878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.734878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.734878 (E_RNA) where: Base-Base interactions energy: -409.134 where: short stacking energy: -159.236 Base-Backbone interact. energy: 1.021 local terms energy: -171.622642 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -700.435913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.435913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.435913 (E_RNA) where: Base-Base interactions energy: -408.158 where: short stacking energy: -157.128 Base-Backbone interact. energy: 0.733 local terms energy: -167.010310 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: -126.000 (S_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: 162 Temperature: 1.000000 Total energy: -698.582730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.582730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.582730 (E_RNA) where: Base-Base interactions energy: -401.279 where: short stacking energy: -159.839 Base-Backbone interact. energy: 0.318 local terms energy: -171.621126 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -691.488996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.488996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.488996 (E_RNA) where: Base-Base interactions energy: -399.947 where: short stacking energy: -160.167 Base-Backbone interact. energy: 1.039 local terms energy: -166.581572 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -691.872877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.872877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.872877 (E_RNA) where: Base-Base interactions energy: -398.076 where: short stacking energy: -154.153 Base-Backbone interact. energy: 0.725 local terms energy: -168.522750 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: -126.000 (S_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: 162 Temperature: 1.150000 Total energy: -691.125904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.125904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.125904 (E_RNA) where: Base-Base interactions energy: -403.052 where: short stacking energy: -150.254 Base-Backbone interact. energy: 1.185 local terms energy: -163.259161 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: -126.000 (S_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: -685.970689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.970689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.970689 (E_RNA) where: Base-Base interactions energy: -397.803 where: short stacking energy: -147.359 Base-Backbone interact. energy: 0.915 local terms energy: -163.082641 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: -126.000 (S_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: 162 Temperature: 1.250000 Total energy: -683.741671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.741671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.741671 (E_RNA) where: Base-Base interactions energy: -391.986 where: short stacking energy: -152.456 Base-Backbone interact. energy: 1.421 local terms energy: -167.176605 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: -126.000 (S_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: 162 Temperature: 1.300000 Total energy: -689.015319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.015319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.615319 (E_RNA) where: Base-Base interactions energy: -398.153 where: short stacking energy: -155.259 Base-Backbone interact. energy: 1.456 local terms energy: -169.918258 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -683.476265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.476265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.476265 (E_RNA) where: Base-Base interactions energy: -392.059 where: short stacking energy: -155.028 Base-Backbone interact. energy: 1.410 local terms energy: -166.827589 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: -126.000 (S_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: 163 Temperature: 0.900000 Total energy: -700.930693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.930693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.930693 (E_RNA) where: Base-Base interactions energy: -402.375 where: short stacking energy: -158.333 Base-Backbone interact. energy: 1.083 local terms energy: -173.638266 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: -126.000 (S_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: 163 Temperature: 0.950000 Total energy: -699.644039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.644039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.644039 (E_RNA) where: Base-Base interactions energy: -409.563 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.048 local terms energy: -164.033167 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: -126.000 (S_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: -690.111134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.111134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.111134 (E_RNA) where: Base-Base interactions energy: -402.324 where: short stacking energy: -155.772 Base-Backbone interact. energy: 1.421 local terms energy: -163.207776 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -700.412178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.412178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.412178 (E_RNA) where: Base-Base interactions energy: -404.634 where: short stacking energy: -161.552 Base-Backbone interact. energy: -0.841 local terms energy: -168.937511 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -684.071743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.071743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.071743 (E_RNA) where: Base-Base interactions energy: -394.281 where: short stacking energy: -152.031 Base-Backbone interact. energy: 1.358 local terms energy: -165.148623 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: -126.000 (S_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: 163 Temperature: 1.150000 Total energy: -697.290588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.290588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.290588 (E_RNA) where: Base-Base interactions energy: -404.447 where: short stacking energy: -158.727 Base-Backbone interact. energy: 0.868 local terms energy: -167.711654 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -11.973 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -678.027126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.027126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.827126 (E_RNA) where: Base-Base interactions energy: -392.854 where: short stacking energy: -142.849 Base-Backbone interact. energy: 1.461 local terms energy: -162.434550 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -681.863639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.863639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.863639 (E_RNA) where: Base-Base interactions energy: -392.228 where: short stacking energy: -154.724 Base-Backbone interact. energy: 1.454 local terms energy: -165.089761 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: -126.000 (S_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: -681.960054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.960054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.960054 (E_RNA) where: Base-Base interactions energy: -393.981 where: short stacking energy: -154.734 Base-Backbone interact. energy: 1.443 local terms energy: -163.421523 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -680.237037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.237037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.237037 (E_RNA) where: Base-Base interactions energy: -391.556 where: short stacking energy: -154.096 Base-Backbone interact. energy: 1.265 local terms energy: -163.945571 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: -126.000 (S_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: 164 Temperature: 0.900000 Total energy: -696.324853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.324853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.324853 (E_RNA) where: Base-Base interactions energy: -402.725 where: short stacking energy: -158.761 Base-Backbone interact. energy: 1.230 local terms energy: -168.829925 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: -126.000 (S_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: 164 Temperature: 0.950000 Total energy: -698.593520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.593520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.593520 (E_RNA) where: Base-Base interactions energy: -404.886 where: short stacking energy: -158.559 Base-Backbone interact. energy: 1.450 local terms energy: -169.157301 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -704.743569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.743569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.743569 (E_RNA) where: Base-Base interactions energy: -409.484 where: short stacking energy: -160.902 Base-Backbone interact. energy: 1.857 local terms energy: -171.116710 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -699.800913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.800913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.800913 (E_RNA) where: Base-Base interactions energy: -403.158 where: short stacking energy: -157.729 Base-Backbone interact. energy: 1.463 local terms energy: -172.105735 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: -126.000 (S_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: 164 Temperature: 1.100000 Total energy: -698.714810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.714810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.714810 (E_RNA) where: Base-Base interactions energy: -403.119 where: short stacking energy: -157.764 Base-Backbone interact. energy: 0.427 local terms energy: -170.022250 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -694.992020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.992020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.992020 (E_RNA) where: Base-Base interactions energy: -396.313 where: short stacking energy: -159.877 Base-Backbone interact. energy: 1.435 local terms energy: -174.113519 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: -126.000 (S_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: 164 Temperature: 1.200000 Total energy: -687.829887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.829887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.829887 (E_RNA) where: Base-Base interactions energy: -396.440 where: short stacking energy: -150.996 Base-Backbone interact. energy: 0.623 local terms energy: -166.012743 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -681.645628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.645628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.645628 (E_RNA) where: Base-Base interactions energy: -396.097 where: short stacking energy: -147.649 Base-Backbone interact. energy: 4.397 local terms energy: -163.946483 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -676.439810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.439810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.439810 (E_RNA) where: Base-Base interactions energy: -391.515 where: short stacking energy: -149.875 Base-Backbone interact. energy: 1.471 local terms energy: -160.396309 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: -126.000 (S_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: -693.576164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.576164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.576164 (E_RNA) where: Base-Base interactions energy: -402.759 where: short stacking energy: -156.660 Base-Backbone interact. energy: 1.428 local terms energy: -166.245288 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: -126.000 (S_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: 165 Temperature: 0.900000 Total energy: -704.081511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.081511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.081511 (E_RNA) where: Base-Base interactions energy: -408.393 where: short stacking energy: -158.314 Base-Backbone interact. energy: 1.454 local terms energy: -171.142644 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -703.993641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.993641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.993641 (E_RNA) where: Base-Base interactions energy: -409.886 where: short stacking energy: -158.845 Base-Backbone interact. energy: 1.434 local terms energy: -169.541590 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -702.809880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.809880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.809880 (E_RNA) where: Base-Base interactions energy: -409.754 where: short stacking energy: -161.988 Base-Backbone interact. energy: 1.441 local terms energy: -168.496812 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: -126.000 (S_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: 165 Temperature: 1.050000 Total energy: -699.666106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.666106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.666106 (E_RNA) where: Base-Base interactions energy: -408.879 where: short stacking energy: -157.794 Base-Backbone interact. energy: 1.411 local terms energy: -166.197932 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -43.654 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -696.087910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.087910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.087910 (E_RNA) where: Base-Base interactions energy: -401.653 where: short stacking energy: -161.721 Base-Backbone interact. energy: 1.449 local terms energy: -169.884217 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -696.394448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.394448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.394448 (E_RNA) where: Base-Base interactions energy: -403.319 where: short stacking energy: -159.498 Base-Backbone interact. energy: 0.597 local terms energy: -167.672911 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -687.119384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.119384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.119384 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -155.523 Base-Backbone interact. energy: -1.205 local terms energy: -162.905775 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -683.218990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.218990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.218990 (E_RNA) where: Base-Base interactions energy: -392.463 where: short stacking energy: -155.016 Base-Backbone interact. energy: 3.008 local terms energy: -167.763975 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -680.003969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.003969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.003969 (E_RNA) where: Base-Base interactions energy: -390.622 where: short stacking energy: -152.660 Base-Backbone interact. energy: 2.255 local terms energy: -165.636676 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: -126.000 (S_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: -687.492912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.492912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.492912 (E_RNA) where: Base-Base interactions energy: -403.662 where: short stacking energy: -155.047 Base-Backbone interact. energy: 1.437 local terms energy: -159.267488 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -12.383 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: -126.000 (S_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: 166 Temperature: 0.900000 Total energy: -704.172772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.172772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.172772 (E_RNA) where: Base-Base interactions energy: -410.157 where: short stacking energy: -155.777 Base-Backbone interact. energy: -0.596 local terms energy: -167.419891 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: -126.000 (S_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: 166 Temperature: 0.950000 Total energy: -706.955141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.955141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.955141 (E_RNA) where: Base-Base interactions energy: -417.076 where: short stacking energy: -157.248 Base-Backbone interact. energy: 0.758 local terms energy: -164.637212 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -702.919441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.919441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.919441 (E_RNA) where: Base-Base interactions energy: -413.181 where: short stacking energy: -158.824 Base-Backbone interact. energy: 1.145 local terms energy: -164.882855 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -696.676789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.676789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.676789 (E_RNA) where: Base-Base interactions energy: -404.970 where: short stacking energy: -152.554 Base-Backbone interact. energy: 1.373 local terms energy: -167.079732 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -695.839301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.839301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.839301 (E_RNA) where: Base-Base interactions energy: -404.388 where: short stacking energy: -159.285 Base-Backbone interact. energy: 0.005 local terms energy: -165.456473 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -691.970167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.970167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.970167 (E_RNA) where: Base-Base interactions energy: -399.827 where: short stacking energy: -159.223 Base-Backbone interact. energy: 0.996 local terms energy: -167.139893 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -684.168200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.168200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.168200 (E_RNA) where: Base-Base interactions energy: -402.983 where: short stacking energy: -155.917 Base-Backbone interact. energy: 0.802 local terms energy: -155.986681 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -10.783 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -685.889155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.889155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.889155 (E_RNA) where: Base-Base interactions energy: -396.284 where: short stacking energy: -156.854 Base-Backbone interact. energy: 1.523 local terms energy: -165.127714 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: -126.000 (S_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: -690.220920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.220920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.220920 (E_RNA) where: Base-Base interactions energy: -401.789 where: short stacking energy: -155.675 Base-Backbone interact. energy: 0.259 local terms energy: -162.691318 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -685.303858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.303858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.303858 (E_RNA) where: Base-Base interactions energy: -402.645 where: short stacking energy: -148.302 Base-Backbone interact. energy: 1.378 local terms energy: -158.037299 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: -126.000 (S_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: 167 Temperature: 0.900000 Total energy: -707.279468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.279468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.279468 (E_RNA) where: Base-Base interactions energy: -411.370 where: short stacking energy: -161.063 Base-Backbone interact. energy: 0.723 local terms energy: -170.632335 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -699.978157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.978157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.978157 (E_RNA) where: Base-Base interactions energy: -404.572 where: short stacking energy: -153.132 Base-Backbone interact. energy: 2.218 local terms energy: -171.623789 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: -126.000 (S_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: 167 Temperature: 1.000000 Total energy: -700.897434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.897434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.897434 (E_RNA) where: Base-Base interactions energy: -412.575 where: short stacking energy: -156.021 Base-Backbone interact. energy: 1.408 local terms energy: -163.730371 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -700.658589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.658589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.658589 (E_RNA) where: Base-Base interactions energy: -410.522 where: short stacking energy: -157.372 Base-Backbone interact. energy: 0.748 local terms energy: -164.884539 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -684.847049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.847049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.847049 (E_RNA) where: Base-Base interactions energy: -395.155 where: short stacking energy: -150.714 Base-Backbone interact. energy: 1.916 local terms energy: -165.607595 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -11.862 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -690.367127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.367127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.367127 (E_RNA) where: Base-Base interactions energy: -399.716 where: short stacking energy: -158.001 Base-Backbone interact. energy: 0.946 local terms energy: -165.596867 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: -126.000 (S_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: 167 Temperature: 1.200000 Total energy: -678.318393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.318393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.318393 (E_RNA) where: Base-Base interactions energy: -394.626 where: short stacking energy: -152.732 Base-Backbone interact. energy: 1.454 local terms energy: -159.145923 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: -126.000 (S_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: -671.810409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.810409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.810409 (E_RNA) where: Base-Base interactions energy: -385.162 where: short stacking energy: -148.093 Base-Backbone interact. energy: 1.349 local terms energy: -161.997514 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -682.242386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.242386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.242386 (E_RNA) where: Base-Base interactions energy: -390.802 where: short stacking energy: -148.573 Base-Backbone interact. energy: 1.606 local terms energy: -167.046103 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -675.079373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.079373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.079373 (E_RNA) where: Base-Base interactions energy: -389.166 where: short stacking energy: -144.172 Base-Backbone interact. energy: 1.437 local terms energy: -161.350845 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -703.975045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.975045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.975045 (E_RNA) where: Base-Base interactions energy: -406.870 where: short stacking energy: -156.500 Base-Backbone interact. energy: 0.383 local terms energy: -171.487762 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -701.584948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.584948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.584948 (E_RNA) where: Base-Base interactions energy: -410.516 where: short stacking energy: -157.493 Base-Backbone interact. energy: 1.369 local terms energy: -166.438520 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: -126.000 (S_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: 168 Temperature: 1.000000 Total energy: -693.361417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.361417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.361417 (E_RNA) where: Base-Base interactions energy: -402.025 where: short stacking energy: -157.695 Base-Backbone interact. energy: 1.607 local terms energy: -166.943047 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -695.683118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.683118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.483118 (E_RNA) where: Base-Base interactions energy: -406.251 where: short stacking energy: -155.261 Base-Backbone interact. energy: 1.013 local terms energy: -166.245359 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -694.890513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.890513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.890513 (E_RNA) where: Base-Base interactions energy: -401.965 where: short stacking energy: -158.258 Base-Backbone interact. energy: 1.428 local terms energy: -168.353541 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -45.324 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -685.607173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.607173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.607173 (E_RNA) where: Base-Base interactions energy: -396.726 where: short stacking energy: -152.697 Base-Backbone interact. energy: 1.563 local terms energy: -164.443344 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: -126.000 (S_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: -673.932309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.932309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.932309 (E_RNA) where: Base-Base interactions energy: -390.902 where: short stacking energy: -150.174 Base-Backbone interact. energy: 1.488 local terms energy: -158.517525 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: -126.000 (S_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: 168 Temperature: 1.250000 Total energy: -676.519031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.519031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.519031 (E_RNA) where: Base-Base interactions energy: -385.285 where: short stacking energy: -148.670 Base-Backbone interact. energy: 1.275 local terms energy: -166.508469 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -672.172025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.172025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.172025 (E_RNA) where: Base-Base interactions energy: -393.925 where: short stacking energy: -151.196 Base-Backbone interact. energy: 2.645 local terms energy: -154.891986 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -11.594 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -680.542866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.542866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.542866 (E_RNA) where: Base-Base interactions energy: -398.163 where: short stacking energy: -147.977 Base-Backbone interact. energy: 1.439 local terms energy: -157.819660 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -11.898 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -702.997331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.997331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.997331 (E_RNA) where: Base-Base interactions energy: -406.401 where: short stacking energy: -156.759 Base-Backbone interact. energy: 0.192 local terms energy: -170.788277 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: -126.000 (S_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: 169 Temperature: 0.950000 Total energy: -694.059814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.059814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.059814 (E_RNA) where: Base-Base interactions energy: -401.527 where: short stacking energy: -147.757 Base-Backbone interact. energy: 1.427 local terms energy: -167.959082 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -695.606907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.606907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.606907 (E_RNA) where: Base-Base interactions energy: -405.127 where: short stacking energy: -157.034 Base-Backbone interact. energy: 1.381 local terms energy: -165.860630 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -696.125436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.125436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.125436 (E_RNA) where: Base-Base interactions energy: -405.315 where: short stacking energy: -158.993 Base-Backbone interact. energy: 1.420 local terms energy: -166.230087 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -689.644676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.644676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.644676 (E_RNA) where: Base-Base interactions energy: -401.375 where: short stacking energy: -158.897 Base-Backbone interact. energy: 1.426 local terms energy: -163.695959 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: -126.000 (S_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: -680.632296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.632296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.632296 (E_RNA) where: Base-Base interactions energy: -392.586 where: short stacking energy: -152.863 Base-Backbone interact. energy: 1.442 local terms energy: -163.488331 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -689.405892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.405892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.405892 (E_RNA) where: Base-Base interactions energy: -400.419 where: short stacking energy: -153.796 Base-Backbone interact. energy: 1.446 local terms energy: -164.433121 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -671.257876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.257876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.257876 (E_RNA) where: Base-Base interactions energy: -388.694 where: short stacking energy: -146.783 Base-Backbone interact. energy: 1.465 local terms energy: -158.028384 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -688.001452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.001452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.001452 (E_RNA) where: Base-Base interactions energy: -399.391 where: short stacking energy: -155.591 Base-Backbone interact. energy: 1.390 local terms energy: -164.000379 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -686.246493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.246493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.246493 (E_RNA) where: Base-Base interactions energy: -392.683 where: short stacking energy: -150.527 Base-Backbone interact. energy: 1.454 local terms energy: -169.016741 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -698.686644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.686644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.686644 (E_RNA) where: Base-Base interactions energy: -406.815 where: short stacking energy: -152.571 Base-Backbone interact. energy: 1.358 local terms energy: -167.229138 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -702.238406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.238406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.238406 (E_RNA) where: Base-Base interactions energy: -408.717 where: short stacking energy: -158.839 Base-Backbone interact. energy: 1.442 local terms energy: -168.963590 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -697.032113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.032113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.032113 (E_RNA) where: Base-Base interactions energy: -409.218 where: short stacking energy: -157.251 Base-Backbone interact. energy: 1.432 local terms energy: -163.245672 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -12.678 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: -126.000 (S_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: 170 Temperature: 1.050000 Total energy: -698.297845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.297845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.297845 (E_RNA) where: Base-Base interactions energy: -410.729 where: short stacking energy: -152.535 Base-Backbone interact. energy: 1.315 local terms energy: -162.884132 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -688.906392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.906392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.906392 (E_RNA) where: Base-Base interactions energy: -396.667 where: short stacking energy: -151.218 Base-Backbone interact. energy: 1.066 local terms energy: -167.305437 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: -126.000 (S_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: 170 Temperature: 1.150000 Total energy: -694.046203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.046203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.046203 (E_RNA) where: Base-Base interactions energy: -406.199 where: short stacking energy: -147.984 Base-Backbone interact. energy: 1.238 local terms energy: -163.085142 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -701.297877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.297877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.297877 (E_RNA) where: Base-Base interactions energy: -406.747 where: short stacking energy: -152.891 Base-Backbone interact. energy: 1.462 local terms energy: -170.012719 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -668.986444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.986444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.986444 (E_RNA) where: Base-Base interactions energy: -379.169 where: short stacking energy: -142.535 Base-Backbone interact. energy: 1.300 local terms energy: -165.117579 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -675.936062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.936062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.936062 (E_RNA) where: Base-Base interactions energy: -390.777 where: short stacking energy: -143.512 Base-Backbone interact. energy: 1.440 local terms energy: -160.598656 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -678.155176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.155176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.155176 (E_RNA) where: Base-Base interactions energy: -391.384 where: short stacking energy: -147.567 Base-Backbone interact. energy: 1.331 local terms energy: -162.102425 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -701.756793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.756793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.756793 (E_RNA) where: Base-Base interactions energy: -409.312 where: short stacking energy: -160.239 Base-Backbone interact. energy: 0.518 local terms energy: -166.963252 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: -126.000 (S_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: 171 Temperature: 0.950000 Total energy: -694.556757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.556757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.556757 (E_RNA) where: Base-Base interactions energy: -399.874 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.212 local terms energy: -168.470917 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -698.011248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.011248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.011248 (E_RNA) where: Base-Base interactions energy: -406.387 where: short stacking energy: -157.280 Base-Backbone interact. energy: 0.560 local terms energy: -166.184036 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -689.927547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.927547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.927547 (E_RNA) where: Base-Base interactions energy: -395.892 where: short stacking energy: -154.795 Base-Backbone interact. energy: 1.374 local terms energy: -169.409541 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: -126.000 (S_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: 171 Temperature: 1.100000 Total energy: -682.991003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.991003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.991003 (E_RNA) where: Base-Base interactions energy: -396.941 where: short stacking energy: -153.382 Base-Backbone interact. energy: 1.331 local terms energy: -161.380489 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: -126.000 (S_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: 171 Temperature: 1.150000 Total energy: -671.957355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.957355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.957355 (E_RNA) where: Base-Base interactions energy: -388.642 where: short stacking energy: -143.172 Base-Backbone interact. energy: 1.410 local terms energy: -158.724900 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: -126.000 (S_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: 171 Temperature: 1.200000 Total energy: -687.856801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.856801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.856801 (E_RNA) where: Base-Base interactions energy: -398.711 where: short stacking energy: -159.173 Base-Backbone interact. energy: 1.463 local terms energy: -164.608649 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -670.225697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.225697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.225697 (E_RNA) where: Base-Base interactions energy: -385.095 where: short stacking energy: -147.539 Base-Backbone interact. energy: 1.434 local terms energy: -160.565380 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -677.112907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.112907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.112907 (E_RNA) where: Base-Base interactions energy: -394.702 where: short stacking energy: -154.327 Base-Backbone interact. energy: 4.787 local terms energy: -161.198265 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -10.206 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -681.571100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.571100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.571100 (E_RNA) where: Base-Base interactions energy: -390.721 where: short stacking energy: -147.678 Base-Backbone interact. energy: 1.336 local terms energy: -166.186344 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -696.775125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.775125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.775125 (E_RNA) where: Base-Base interactions energy: -405.029 where: short stacking energy: -157.564 Base-Backbone interact. energy: 1.462 local terms energy: -167.208281 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: -126.000 (S_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: 172 Temperature: 0.950000 Total energy: -692.638577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.638577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.638577 (E_RNA) where: Base-Base interactions energy: -403.880 where: short stacking energy: -157.100 Base-Backbone interact. energy: 1.535 local terms energy: -164.293608 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -690.532083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.532083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.332083 (E_RNA) where: Base-Base interactions energy: -396.776 where: short stacking energy: -155.876 Base-Backbone interact. energy: 1.466 local terms energy: -171.021363 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -697.331518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.331518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.331518 (E_RNA) where: Base-Base interactions energy: -406.808 where: short stacking energy: -156.710 Base-Backbone interact. energy: 1.032 local terms energy: -165.555480 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: -126.000 (S_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: 172 Temperature: 1.100000 Total energy: -679.128024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.128024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.128024 (E_RNA) where: Base-Base interactions energy: -391.472 where: short stacking energy: -151.459 Base-Backbone interact. energy: 1.394 local terms energy: -163.050069 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -689.065655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.065655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.065655 (E_RNA) where: Base-Base interactions energy: -396.477 where: short stacking energy: -157.637 Base-Backbone interact. energy: 1.445 local terms energy: -168.034303 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: -126.000 (S_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: 172 Temperature: 1.200000 Total energy: -687.886121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.886121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.886121 (E_RNA) where: Base-Base interactions energy: -399.756 where: short stacking energy: -147.342 Base-Backbone interact. energy: 2.176 local terms energy: -164.306405 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -679.919776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.919776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.919776 (E_RNA) where: Base-Base interactions energy: -392.276 where: short stacking energy: -148.683 Base-Backbone interact. energy: 1.472 local terms energy: -163.115253 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -680.860880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.860880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.860880 (E_RNA) where: Base-Base interactions energy: -404.036 where: short stacking energy: -153.318 Base-Backbone interact. energy: 3.520 local terms energy: -154.344919 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: -126.000 (S_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: 172 Temperature: 1.350000 Total energy: -674.536991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.536991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.536991 (E_RNA) where: Base-Base interactions energy: -392.044 where: short stacking energy: -142.100 Base-Backbone interact. energy: 2.727 local terms energy: -159.219413 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -695.220173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.220173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.220173 (E_RNA) where: Base-Base interactions energy: -398.953 where: short stacking energy: -161.035 Base-Backbone interact. energy: 1.148 local terms energy: -171.414278 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: -126.000 (S_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: 173 Temperature: 0.950000 Total energy: -705.877955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.877955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.877955 (E_RNA) where: Base-Base interactions energy: -413.268 where: short stacking energy: -159.560 Base-Backbone interact. energy: 1.415 local terms energy: -168.025159 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -692.982839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.982839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.982839 (E_RNA) where: Base-Base interactions energy: -400.263 where: short stacking energy: -155.540 Base-Backbone interact. energy: 1.456 local terms energy: -168.175673 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: -126.000 (S_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: -682.709270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.709270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.709270 (E_RNA) where: Base-Base interactions energy: -395.499 where: short stacking energy: -143.456 Base-Backbone interact. energy: 2.017 local terms energy: -163.226646 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: -126.000 (S_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: 173 Temperature: 1.100000 Total energy: -689.896287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.896287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.896287 (E_RNA) where: Base-Base interactions energy: -397.950 where: short stacking energy: -156.650 Base-Backbone interact. energy: 1.122 local terms energy: -167.068450 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -697.394004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.394004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.394004 (E_RNA) where: Base-Base interactions energy: -402.111 where: short stacking energy: -156.732 Base-Backbone interact. energy: 1.446 local terms energy: -170.729383 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: -126.000 (S_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: 173 Temperature: 1.200000 Total energy: -671.577319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.577319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.577319 (E_RNA) where: Base-Base interactions energy: -379.803 where: short stacking energy: -146.658 Base-Backbone interact. energy: 1.091 local terms energy: -166.865617 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: -126.000 (S_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: -681.951164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.951164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.951164 (E_RNA) where: Base-Base interactions energy: -396.691 where: short stacking energy: -155.110 Base-Backbone interact. energy: 1.141 local terms energy: -160.401056 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -677.671941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.671941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.671941 (E_RNA) where: Base-Base interactions energy: -389.715 where: short stacking energy: -151.441 Base-Backbone interact. energy: 0.735 local terms energy: -162.691206 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: -126.000 (S_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: 173 Temperature: 1.350000 Total energy: -681.583108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.583108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.583108 (E_RNA) where: Base-Base interactions energy: -390.190 where: short stacking energy: -146.004 Base-Backbone interact. energy: 1.363 local terms energy: -166.755851 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -705.542717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.542717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.542717 (E_RNA) where: Base-Base interactions energy: -411.045 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.131 local terms energy: -168.367486 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: -126.000 (S_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: 174 Temperature: 0.950000 Total energy: -695.257295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.257295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.257295 (E_RNA) where: Base-Base interactions energy: -407.105 where: short stacking energy: -157.504 Base-Backbone interact. energy: 0.661 local terms energy: -162.812422 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -699.143610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.143610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.143610 (E_RNA) where: Base-Base interactions energy: -405.355 where: short stacking energy: -158.756 Base-Backbone interact. energy: 1.245 local terms energy: -169.032929 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: -126.000 (S_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: 174 Temperature: 1.050000 Total energy: -695.276105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.276105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.276105 (E_RNA) where: Base-Base interactions energy: -405.627 where: short stacking energy: -157.500 Base-Backbone interact. energy: 1.436 local terms energy: -165.084678 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -11.303 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: -126.000 (S_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: 174 Temperature: 1.100000 Total energy: -701.502842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.502842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.502842 (E_RNA) where: Base-Base interactions energy: -411.499 where: short stacking energy: -151.094 Base-Backbone interact. energy: 1.410 local terms energy: -165.413969 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: -126.000 (S_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: -702.242796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.242796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.242796 (E_RNA) where: Base-Base interactions energy: -413.096 where: short stacking energy: -154.058 Base-Backbone interact. energy: 1.426 local terms energy: -164.572462 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: -126.000 (S_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: -690.921046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.921046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.921046 (E_RNA) where: Base-Base interactions energy: -403.183 where: short stacking energy: -153.956 Base-Backbone interact. energy: 1.710 local terms energy: -163.447481 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: -126.000 (S_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: 174 Temperature: 1.250000 Total energy: -676.732901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.732901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.732901 (E_RNA) where: Base-Base interactions energy: -389.292 where: short stacking energy: -151.766 Base-Backbone interact. energy: 1.950 local terms energy: -163.390450 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -693.506326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.506326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.506326 (E_RNA) where: Base-Base interactions energy: -402.628 where: short stacking energy: -152.963 Base-Backbone interact. energy: 1.562 local terms energy: -166.440236 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -676.605821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.605821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.605821 (E_RNA) where: Base-Base interactions energy: -389.243 where: short stacking energy: -150.588 Base-Backbone interact. energy: 1.399 local terms energy: -162.762304 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -698.556355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.556355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.556355 (E_RNA) where: Base-Base interactions energy: -405.733 where: short stacking energy: -159.117 Base-Backbone interact. energy: 0.806 local terms energy: -167.629972 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -697.985019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.985019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.985019 (E_RNA) where: Base-Base interactions energy: -404.357 where: short stacking energy: -158.044 Base-Backbone interact. energy: 0.701 local terms energy: -168.329401 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -695.165944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.165944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.965944 (E_RNA) where: Base-Base interactions energy: -403.036 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.107 local terms energy: -167.822934 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -693.937742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.937742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.937742 (E_RNA) where: Base-Base interactions energy: -397.982 where: short stacking energy: -155.436 Base-Backbone interact. energy: 1.958 local terms energy: -171.913511 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: -126.000 (S_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: 175 Temperature: 1.100000 Total energy: -688.713830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.713830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.713830 (E_RNA) where: Base-Base interactions energy: -399.497 where: short stacking energy: -150.161 Base-Backbone interact. energy: 1.439 local terms energy: -164.655774 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: -126.000 (S_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: -686.279129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.279129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.279129 (E_RNA) where: Base-Base interactions energy: -393.651 where: short stacking energy: -148.642 Base-Backbone interact. energy: 0.768 local terms energy: -167.396513 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -695.558537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.558537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.558537 (E_RNA) where: Base-Base interactions energy: -410.910 where: short stacking energy: -152.450 Base-Backbone interact. energy: 1.442 local terms energy: -160.090478 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -680.359283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.359283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.359283 (E_RNA) where: Base-Base interactions energy: -394.284 where: short stacking energy: -152.319 Base-Backbone interact. energy: 1.411 local terms energy: -161.486509 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -10.421 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: -126.000 (S_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: 175 Temperature: 1.300000 Total energy: -685.996879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.996879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.996879 (E_RNA) where: Base-Base interactions energy: -392.190 where: short stacking energy: -150.037 Base-Backbone interact. energy: -0.778 local terms energy: -167.028837 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -684.646494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.646494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.646494 (E_RNA) where: Base-Base interactions energy: -396.302 where: short stacking energy: -149.276 Base-Backbone interact. energy: 3.538 local terms energy: -165.882360 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -692.255117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.255117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.255117 (E_RNA) where: Base-Base interactions energy: -403.846 where: short stacking energy: -158.152 Base-Backbone interact. energy: 1.474 local terms energy: -163.882917 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -11.328 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: -126.000 (S_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: 176 Temperature: 0.950000 Total energy: -698.930470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.930470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.930470 (E_RNA) where: Base-Base interactions energy: -405.275 where: short stacking energy: -161.915 Base-Backbone interact. energy: 1.454 local terms energy: -169.109052 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -694.473974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.473974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.473974 (E_RNA) where: Base-Base interactions energy: -406.488 where: short stacking energy: -152.659 Base-Backbone interact. energy: 1.413 local terms energy: -163.398751 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -693.107720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.107720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.107720 (E_RNA) where: Base-Base interactions energy: -401.994 where: short stacking energy: -158.750 Base-Backbone interact. energy: 1.250 local terms energy: -166.363518 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: -126.000 (S_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: 176 Temperature: 1.100000 Total energy: -694.344535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.344535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.344535 (E_RNA) where: Base-Base interactions energy: -401.033 where: short stacking energy: -157.033 Base-Backbone interact. energy: 1.400 local terms energy: -168.711390 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: -126.000 (S_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: 176 Temperature: 1.150000 Total energy: -688.640347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.640347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.640347 (E_RNA) where: Base-Base interactions energy: -395.621 where: short stacking energy: -153.299 Base-Backbone interact. energy: 0.607 local terms energy: -167.626902 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -683.238743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.238743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.038743 (E_RNA) where: Base-Base interactions energy: -395.590 where: short stacking energy: -149.345 Base-Backbone interact. energy: 1.215 local terms energy: -164.663755 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -694.487526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.487526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.487526 (E_RNA) where: Base-Base interactions energy: -401.840 where: short stacking energy: -159.406 Base-Backbone interact. energy: 1.451 local terms energy: -168.098046 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -682.778280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.778280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.778280 (E_RNA) where: Base-Base interactions energy: -393.526 where: short stacking energy: -154.982 Base-Backbone interact. energy: 1.428 local terms energy: -164.679878 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: -126.000 (S_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: 176 Temperature: 1.350000 Total energy: -679.555142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.555142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.355142 (E_RNA) where: Base-Base interactions energy: -392.031 where: short stacking energy: -150.424 Base-Backbone interact. energy: 1.463 local terms energy: -164.787101 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -693.088678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.088678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.088678 (E_RNA) where: Base-Base interactions energy: -402.092 where: short stacking energy: -158.504 Base-Backbone interact. energy: 2.918 local terms energy: -167.914437 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -695.680964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.680964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.680964 (E_RNA) where: Base-Base interactions energy: -397.640 where: short stacking energy: -156.962 Base-Backbone interact. energy: 1.430 local terms energy: -173.470048 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -694.577996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.577996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.577996 (E_RNA) where: Base-Base interactions energy: -402.473 where: short stacking energy: -161.978 Base-Backbone interact. energy: 1.775 local terms energy: -167.880074 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: -126.000 (S_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: 177 Temperature: 1.050000 Total energy: -692.043037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.043037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.043037 (E_RNA) where: Base-Base interactions energy: -400.804 where: short stacking energy: -156.012 Base-Backbone interact. energy: 0.983 local terms energy: -166.221654 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -690.224916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.224916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.224916 (E_RNA) where: Base-Base interactions energy: -403.215 where: short stacking energy: -149.067 Base-Backbone interact. energy: 1.429 local terms energy: -162.439292 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -685.672623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.672623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.672623 (E_RNA) where: Base-Base interactions energy: -398.604 where: short stacking energy: -156.540 Base-Backbone interact. energy: 1.458 local terms energy: -162.526378 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -10.452 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: -126.000 (S_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: 177 Temperature: 1.200000 Total energy: -683.491872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.491872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.291872 (E_RNA) where: Base-Base interactions energy: -394.624 where: short stacking energy: -149.333 Base-Backbone interact. energy: 0.752 local terms energy: -165.419553 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -680.452855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.452855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.452855 (E_RNA) where: Base-Base interactions energy: -398.640 where: short stacking energy: -149.300 Base-Backbone interact. energy: 1.624 local terms energy: -157.436978 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -10.049 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -680.285820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.285820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.285820 (E_RNA) where: Base-Base interactions energy: -389.789 where: short stacking energy: -152.460 Base-Backbone interact. energy: 1.462 local terms energy: -165.958863 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: -126.000 (S_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: 177 Temperature: 1.350000 Total energy: -674.509120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.509120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.509120 (E_RNA) where: Base-Base interactions energy: -389.253 where: short stacking energy: -142.026 Base-Backbone interact. energy: 1.455 local terms energy: -160.711319 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: -126.000 (S_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: 178 Temperature: 0.900000 Total energy: -698.946744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.946744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.946744 (E_RNA) where: Base-Base interactions energy: -405.780 where: short stacking energy: -149.829 Base-Backbone interact. energy: 0.799 local terms energy: -167.965223 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -701.903380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.903380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.903380 (E_RNA) where: Base-Base interactions energy: -405.022 where: short stacking energy: -154.616 Base-Backbone interact. energy: 1.434 local terms energy: -172.315188 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -700.930155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.930155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.930155 (E_RNA) where: Base-Base interactions energy: -408.022 where: short stacking energy: -154.417 Base-Backbone interact. energy: 3.459 local terms energy: -170.367097 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -695.355475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.355475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.355475 (E_RNA) where: Base-Base interactions energy: -400.909 where: short stacking energy: -159.123 Base-Backbone interact. energy: 1.417 local terms energy: -169.863161 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -690.478100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.478100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.478100 (E_RNA) where: Base-Base interactions energy: -398.957 where: short stacking energy: -149.151 Base-Backbone interact. energy: 1.450 local terms energy: -166.970693 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -688.232387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.232387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.232387 (E_RNA) where: Base-Base interactions energy: -399.141 where: short stacking energy: -144.829 Base-Backbone interact. energy: 1.425 local terms energy: -164.516603 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -684.360081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.360081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.160081 (E_RNA) where: Base-Base interactions energy: -399.117 where: short stacking energy: -151.230 Base-Backbone interact. energy: 0.988 local terms energy: -162.031500 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -693.880919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.880919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.880919 (E_RNA) where: Base-Base interactions energy: -402.696 where: short stacking energy: -148.189 Base-Backbone interact. energy: 1.416 local terms energy: -166.601000 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: -126.000 (S_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: 178 Temperature: 1.300000 Total energy: -686.088323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.088323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.088323 (E_RNA) where: Base-Base interactions energy: -395.166 where: short stacking energy: -151.482 Base-Backbone interact. energy: 1.450 local terms energy: -166.372294 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -684.551793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.551793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.551793 (E_RNA) where: Base-Base interactions energy: -392.675 where: short stacking energy: -151.403 Base-Backbone interact. energy: 1.385 local terms energy: -167.261539 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -12.383 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: -126.000 (S_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: 179 Temperature: 0.900000 Total energy: -692.929306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.929306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.929306 (E_RNA) where: Base-Base interactions energy: -406.054 where: short stacking energy: -151.546 Base-Backbone interact. energy: 1.342 local terms energy: -162.217794 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -696.544697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.544697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.544697 (E_RNA) where: Base-Base interactions energy: -406.200 where: short stacking energy: -154.528 Base-Backbone interact. energy: 1.454 local terms energy: -165.797806 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -704.725612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.725612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.725612 (E_RNA) where: Base-Base interactions energy: -408.947 where: short stacking energy: -155.544 Base-Backbone interact. energy: 1.448 local terms energy: -171.227296 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: -126.000 (S_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: 179 Temperature: 1.050000 Total energy: -691.204610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.204610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.204610 (E_RNA) where: Base-Base interactions energy: -399.129 where: short stacking energy: -158.741 Base-Backbone interact. energy: 1.441 local terms energy: -167.516428 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -694.619906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.619906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.619906 (E_RNA) where: Base-Base interactions energy: -404.340 where: short stacking energy: -154.799 Base-Backbone interact. energy: 0.077 local terms energy: -164.356624 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -687.591892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.591892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.191892 (E_RNA) where: Base-Base interactions energy: -401.495 where: short stacking energy: -154.462 Base-Backbone interact. energy: 1.227 local terms energy: -164.924565 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: -122.400 (S_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: 179 Temperature: 1.200000 Total energy: -684.396301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.396301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.396301 (E_RNA) where: Base-Base interactions energy: -394.952 where: short stacking energy: -160.471 Base-Backbone interact. energy: 1.463 local terms energy: -164.907217 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -10.893 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: -126.000 (S_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: 179 Temperature: 1.250000 Total energy: -682.795393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.795393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.795393 (E_RNA) where: Base-Base interactions energy: -394.454 where: short stacking energy: -149.973 Base-Backbone interact. energy: 0.383 local terms energy: -162.724372 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -689.362271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.362271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.362271 (E_RNA) where: Base-Base interactions energy: -398.422 where: short stacking energy: -149.636 Base-Backbone interact. energy: 1.848 local terms energy: -166.787716 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -683.860173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.860173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.660173 (E_RNA) where: Base-Base interactions energy: -395.569 where: short stacking energy: -154.248 Base-Backbone interact. energy: 1.398 local terms energy: -165.488436 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -691.915985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.915985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.915985 (E_RNA) where: Base-Base interactions energy: -399.173 where: short stacking energy: -157.442 Base-Backbone interact. energy: 1.463 local terms energy: -168.206880 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -693.838676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.838676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.638676 (E_RNA) where: Base-Base interactions energy: -404.099 where: short stacking energy: -148.384 Base-Backbone interact. energy: 1.385 local terms energy: -166.924161 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -691.192261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.192261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.192261 (E_RNA) where: Base-Base interactions energy: -398.312 where: short stacking energy: -160.244 Base-Backbone interact. energy: 0.823 local terms energy: -167.703663 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -690.039947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.039947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.039947 (E_RNA) where: Base-Base interactions energy: -396.778 where: short stacking energy: -156.150 Base-Backbone interact. energy: 1.440 local terms energy: -168.701230 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: -126.000 (S_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: 180 Temperature: 1.100000 Total energy: -698.426406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.426406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.426406 (E_RNA) where: Base-Base interactions energy: -406.098 where: short stacking energy: -147.584 Base-Backbone interact. energy: 1.508 local terms energy: -167.836967 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -681.320011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.320011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.320011 (E_RNA) where: Base-Base interactions energy: -393.054 where: short stacking energy: -147.183 Base-Backbone interact. energy: 1.393 local terms energy: -163.658570 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -693.257535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.257535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.257535 (E_RNA) where: Base-Base interactions energy: -399.786 where: short stacking energy: -148.157 Base-Backbone interact. energy: 1.572 local terms energy: -169.043046 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: -126.000 (S_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: 180 Temperature: 1.250000 Total energy: -673.224410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.224410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.024410 (E_RNA) where: Base-Base interactions energy: -387.906 where: short stacking energy: -148.237 Base-Backbone interact. energy: 1.470 local terms energy: -162.589044 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -680.810615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.810615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.810615 (E_RNA) where: Base-Base interactions energy: -392.722 where: short stacking energy: -149.139 Base-Backbone interact. energy: 1.358 local terms energy: -163.447168 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -679.992685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.992685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.992685 (E_RNA) where: Base-Base interactions energy: -387.341 where: short stacking energy: -148.149 Base-Backbone interact. energy: 1.056 local terms energy: -167.708004 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: -126.000 (S_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: 181 Temperature: 0.900000 Total energy: -692.345561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.345561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.345561 (E_RNA) where: Base-Base interactions energy: -399.769 where: short stacking energy: -150.624 Base-Backbone interact. energy: 1.147 local terms energy: -167.723474 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -699.262290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.262290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.262290 (E_RNA) where: Base-Base interactions energy: -406.468 where: short stacking energy: -155.911 Base-Backbone interact. energy: 0.881 local terms energy: -167.674851 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: -126.000 (S_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: 181 Temperature: 1.000000 Total energy: -684.297632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.297632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.297632 (E_RNA) where: Base-Base interactions energy: -393.712 where: short stacking energy: -156.560 Base-Backbone interact. energy: 1.442 local terms energy: -166.027552 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: -126.000 (S_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: 181 Temperature: 1.050000 Total energy: -707.337679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.337679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.337679 (E_RNA) where: Base-Base interactions energy: -418.719 where: short stacking energy: -153.778 Base-Backbone interact. energy: 2.007 local terms energy: -164.625848 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -686.912492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.912492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.912492 (E_RNA) where: Base-Base interactions energy: -398.114 where: short stacking energy: -157.637 Base-Backbone interact. energy: 1.431 local terms energy: -164.229276 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -695.017736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.017736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.017736 (E_RNA) where: Base-Base interactions energy: -405.752 where: short stacking energy: -150.804 Base-Backbone interact. energy: 1.248 local terms energy: -164.513500 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -683.456744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.456744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.456744 (E_RNA) where: Base-Base interactions energy: -390.503 where: short stacking energy: -149.157 Base-Backbone interact. energy: 1.353 local terms energy: -168.306399 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: -126.000 (S_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: 181 Temperature: 1.250000 Total energy: -683.973785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.973785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.973785 (E_RNA) where: Base-Base interactions energy: -394.986 where: short stacking energy: -152.829 Base-Backbone interact. energy: 0.936 local terms energy: -163.924317 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: -126.000 (S_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: 181 Temperature: 1.300000 Total energy: -690.105558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.105558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.105558 (E_RNA) where: Base-Base interactions energy: -402.153 where: short stacking energy: -153.873 Base-Backbone interact. energy: 1.460 local terms energy: -163.412427 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -679.662778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.662778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.662778 (E_RNA) where: Base-Base interactions energy: -390.186 where: short stacking energy: -149.571 Base-Backbone interact. energy: 3.168 local terms energy: -166.645021 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -691.417893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.417893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.417893 (E_RNA) where: Base-Base interactions energy: -395.258 where: short stacking energy: -151.738 Base-Backbone interact. energy: 1.443 local terms energy: -171.603642 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -43.552 Dist. restrs. and SS energy: -126.000 (S_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: 182 Temperature: 0.950000 Total energy: -690.842518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.842518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.842518 (E_RNA) where: Base-Base interactions energy: -403.004 where: short stacking energy: -150.768 Base-Backbone interact. energy: 0.886 local terms energy: -162.725323 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: -126.000 (S_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: 182 Temperature: 1.000000 Total energy: -710.891154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.891154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.891154 (E_RNA) where: Base-Base interactions energy: -416.319 where: short stacking energy: -154.422 Base-Backbone interact. energy: 1.437 local terms energy: -170.009262 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: -126.000 (S_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: 182 Temperature: 1.050000 Total energy: -682.758577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.758577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.758577 (E_RNA) where: Base-Base interactions energy: -396.591 where: short stacking energy: -147.205 Base-Backbone interact. energy: 1.592 local terms energy: -161.758920 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -689.291869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.291869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.291869 (E_RNA) where: Base-Base interactions energy: -398.559 where: short stacking energy: -155.993 Base-Backbone interact. energy: 0.993 local terms energy: -165.726241 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -690.425610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.425610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.425610 (E_RNA) where: Base-Base interactions energy: -400.416 where: short stacking energy: -155.017 Base-Backbone interact. energy: 1.445 local terms energy: -165.455282 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: -126.000 (S_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: 182 Temperature: 1.200000 Total energy: -684.147574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.147574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.147574 (E_RNA) where: Base-Base interactions energy: -394.161 where: short stacking energy: -140.429 Base-Backbone interact. energy: 2.522 local terms energy: -166.508344 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -680.328125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.328125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.328125 (E_RNA) where: Base-Base interactions energy: -393.973 where: short stacking energy: -151.316 Base-Backbone interact. energy: 2.851 local terms energy: -163.205296 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -675.915121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.915121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.915121 (E_RNA) where: Base-Base interactions energy: -397.503 where: short stacking energy: -147.114 Base-Backbone interact. energy: 2.440 local terms energy: -154.852319 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -11.043 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: -126.000 (S_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: 182 Temperature: 1.350000 Total energy: -676.676547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.676547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.676547 (E_RNA) where: Base-Base interactions energy: -388.696 where: short stacking energy: -151.551 Base-Backbone interact. energy: 1.420 local terms energy: -163.400714 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -700.486844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.486844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.486844 (E_RNA) where: Base-Base interactions energy: -408.059 where: short stacking energy: -153.432 Base-Backbone interact. energy: 1.452 local terms energy: -167.880262 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: -126.000 (S_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: 183 Temperature: 0.950000 Total energy: -708.741944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.741944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.741944 (E_RNA) where: Base-Base interactions energy: -417.348 where: short stacking energy: -155.668 Base-Backbone interact. energy: 2.038 local terms energy: -167.431719 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -43.943 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -689.159301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.159301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.159301 (E_RNA) where: Base-Base interactions energy: -403.886 where: short stacking energy: -152.715 Base-Backbone interact. energy: 2.639 local terms energy: -161.913151 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: -126.000 (S_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: 183 Temperature: 1.050000 Total energy: -695.974532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.974532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.974532 (E_RNA) where: Base-Base interactions energy: -401.562 where: short stacking energy: -157.032 Base-Backbone interact. energy: 0.337 local terms energy: -168.748722 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -686.675718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.675718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.675718 (E_RNA) where: Base-Base interactions energy: -397.789 where: short stacking energy: -159.305 Base-Backbone interact. energy: 1.731 local terms energy: -164.617544 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -678.959306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.959306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.759306 (E_RNA) where: Base-Base interactions energy: -398.254 where: short stacking energy: -151.348 Base-Backbone interact. energy: 2.114 local terms energy: -158.619860 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -11.557 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -684.508594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.508594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.508594 (E_RNA) where: Base-Base interactions energy: -390.118 where: short stacking energy: -150.769 Base-Backbone interact. energy: 1.439 local terms energy: -169.828718 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -676.655050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.655050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.655050 (E_RNA) where: Base-Base interactions energy: -396.523 where: short stacking energy: -155.403 Base-Backbone interact. energy: 2.710 local terms energy: -156.841450 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -675.101914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.101914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.101914 (E_RNA) where: Base-Base interactions energy: -389.157 where: short stacking energy: -145.909 Base-Backbone interact. energy: 1.906 local terms energy: -161.851345 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: -126.000 (S_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: 183 Temperature: 1.350000 Total energy: -679.326887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.326887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.326887 (E_RNA) where: Base-Base interactions energy: -391.388 where: short stacking energy: -154.914 Base-Backbone interact. energy: 1.444 local terms energy: -163.382161 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: -126.000 (S_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: -710.255886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.255886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.255886 (E_RNA) where: Base-Base interactions energy: -415.929 where: short stacking energy: -156.135 Base-Backbone interact. energy: 1.570 local terms energy: -169.896784 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -693.554315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.554315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.554315 (E_RNA) where: Base-Base interactions energy: -402.989 where: short stacking energy: -155.098 Base-Backbone interact. energy: 1.492 local terms energy: -166.057865 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -698.936066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.936066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.936066 (E_RNA) where: Base-Base interactions energy: -403.634 where: short stacking energy: -156.456 Base-Backbone interact. energy: 0.365 local terms energy: -169.667716 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -703.877041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.877041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.877041 (E_RNA) where: Base-Base interactions energy: -410.025 where: short stacking energy: -158.470 Base-Backbone interact. energy: 0.989 local terms energy: -168.841604 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -680.728309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.728309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.728309 (E_RNA) where: Base-Base interactions energy: -389.292 where: short stacking energy: -147.850 Base-Backbone interact. energy: 1.391 local terms energy: -166.827449 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -693.420014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.420014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.420014 (E_RNA) where: Base-Base interactions energy: -397.656 where: short stacking energy: -157.341 Base-Backbone interact. energy: 1.438 local terms energy: -171.201813 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -673.489170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.489170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.489170 (E_RNA) where: Base-Base interactions energy: -389.009 where: short stacking energy: -150.172 Base-Backbone interact. energy: 2.105 local terms energy: -160.585754 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -692.659340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.659340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.459340 (E_RNA) where: Base-Base interactions energy: -402.590 where: short stacking energy: -158.833 Base-Backbone interact. energy: 0.656 local terms energy: -166.525233 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -683.750304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.750304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.750304 (E_RNA) where: Base-Base interactions energy: -394.679 where: short stacking energy: -152.544 Base-Backbone interact. energy: 1.443 local terms energy: -164.514111 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -686.070590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.070590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.070590 (E_RNA) where: Base-Base interactions energy: -396.848 where: short stacking energy: -153.964 Base-Backbone interact. energy: 1.973 local terms energy: -165.196050 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: -126.000 (S_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: -712.114582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.114582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.114582 (E_RNA) where: Base-Base interactions energy: -420.165 where: short stacking energy: -155.765 Base-Backbone interact. energy: 1.406 local terms energy: -167.356161 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -698.411605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.411605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.411605 (E_RNA) where: Base-Base interactions energy: -405.766 where: short stacking energy: -157.125 Base-Backbone interact. energy: 0.668 local terms energy: -167.313114 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -690.048752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.048752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.648752 (E_RNA) where: Base-Base interactions energy: -400.861 where: short stacking energy: -158.606 Base-Backbone interact. energy: 1.399 local terms energy: -168.186802 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: -122.400 (S_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: -701.917080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.917080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.917080 (E_RNA) where: Base-Base interactions energy: -410.541 where: short stacking energy: -156.956 Base-Backbone interact. energy: 0.565 local terms energy: -165.941254 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -682.393173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.393173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.393173 (E_RNA) where: Base-Base interactions energy: -391.983 where: short stacking energy: -149.607 Base-Backbone interact. energy: 2.370 local terms energy: -166.780491 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -682.380298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.380298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.380298 (E_RNA) where: Base-Base interactions energy: -400.214 where: short stacking energy: -152.319 Base-Backbone interact. energy: 1.627 local terms energy: -157.793978 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -683.969571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.969571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.969571 (E_RNA) where: Base-Base interactions energy: -399.279 where: short stacking energy: -154.424 Base-Backbone interact. energy: 1.321 local terms energy: -160.011348 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: -126.000 (S_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: 185 Temperature: 1.250000 Total energy: -690.346808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.346808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.346808 (E_RNA) where: Base-Base interactions energy: -396.810 where: short stacking energy: -155.197 Base-Backbone interact. energy: 1.455 local terms energy: -168.991554 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -681.768947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.768947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.768947 (E_RNA) where: Base-Base interactions energy: -394.218 where: short stacking energy: -153.430 Base-Backbone interact. energy: 1.441 local terms energy: -162.992096 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -10.476 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -672.975119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.975119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.975119 (E_RNA) where: Base-Base interactions energy: -388.684 where: short stacking energy: -149.979 Base-Backbone interact. energy: 1.581 local terms energy: -159.871420 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: -126.000 (S_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: 186 Temperature: 0.900000 Total energy: -712.435203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.435203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.435203 (E_RNA) where: Base-Base interactions energy: -422.325 where: short stacking energy: -153.033 Base-Backbone interact. energy: 2.039 local terms energy: -166.149216 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -696.122164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.122164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.122164 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -153.093 Base-Backbone interact. energy: 1.447 local terms energy: -167.700758 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -701.113711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.113711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.113711 (E_RNA) where: Base-Base interactions energy: -409.995 where: short stacking energy: -151.926 Base-Backbone interact. energy: 2.167 local terms energy: -167.286029 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: -126.000 (S_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: -684.129471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.129471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.129471 (E_RNA) where: Base-Base interactions energy: -397.347 where: short stacking energy: -154.238 Base-Backbone interact. energy: 1.326 local terms energy: -162.108593 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -687.539188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.539188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.539188 (E_RNA) where: Base-Base interactions energy: -397.817 where: short stacking energy: -151.581 Base-Backbone interact. energy: 1.629 local terms energy: -165.351652 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -688.993002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.993002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.993002 (E_RNA) where: Base-Base interactions energy: -404.653 where: short stacking energy: -158.869 Base-Backbone interact. energy: 1.722 local terms energy: -160.062031 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: -126.000 (S_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: 186 Temperature: 1.200000 Total energy: -687.806843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.806843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.806843 (E_RNA) where: Base-Base interactions energy: -403.968 where: short stacking energy: -151.068 Base-Backbone interact. energy: 1.467 local terms energy: -159.305488 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -687.523233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.523233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.523233 (E_RNA) where: Base-Base interactions energy: -399.598 where: short stacking energy: -158.240 Base-Backbone interact. energy: 1.415 local terms energy: -163.340283 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -669.781514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.781514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.781514 (E_RNA) where: Base-Base interactions energy: -379.832 where: short stacking energy: -140.397 Base-Backbone interact. energy: 1.805 local terms energy: -165.755074 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -684.837975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.837975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.837975 (E_RNA) where: Base-Base interactions energy: -395.753 where: short stacking energy: -153.914 Base-Backbone interact. energy: 1.399 local terms energy: -164.483286 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: -126.000 (S_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: 187 Temperature: 0.900000 Total energy: -710.124572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.124572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.124572 (E_RNA) where: Base-Base interactions energy: -417.547 where: short stacking energy: -153.947 Base-Backbone interact. energy: 2.490 local terms energy: -169.068338 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -702.272311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.272311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.072311 (E_RNA) where: Base-Base interactions energy: -408.765 where: short stacking energy: -157.333 Base-Backbone interact. energy: 1.893 local terms energy: -171.200624 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -698.720596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.720596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.720596 (E_RNA) where: Base-Base interactions energy: -405.215 where: short stacking energy: -154.433 Base-Backbone interact. energy: 1.450 local terms energy: -168.955754 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -691.819353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.819353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.819353 (E_RNA) where: Base-Base interactions energy: -402.556 where: short stacking energy: -159.737 Base-Backbone interact. energy: 2.268 local terms energy: -165.531022 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: -126.000 (S_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: -690.581234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.581234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.581234 (E_RNA) where: Base-Base interactions energy: -399.447 where: short stacking energy: -150.937 Base-Backbone interact. energy: 1.468 local terms energy: -166.602114 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -693.776529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.776529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.776529 (E_RNA) where: Base-Base interactions energy: -402.734 where: short stacking energy: -158.835 Base-Backbone interact. energy: 0.746 local terms energy: -165.788986 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -686.119245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.119245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.119245 (E_RNA) where: Base-Base interactions energy: -395.958 where: short stacking energy: -148.376 Base-Backbone interact. energy: 1.433 local terms energy: -165.593882 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -684.152626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.152626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.152626 (E_RNA) where: Base-Base interactions energy: -398.079 where: short stacking energy: -149.391 Base-Backbone interact. energy: 1.439 local terms energy: -161.512169 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -675.428899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.428899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.428899 (E_RNA) where: Base-Base interactions energy: -392.762 where: short stacking energy: -141.540 Base-Backbone interact. energy: 1.708 local terms energy: -158.374831 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -681.349571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.349571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.349571 (E_RNA) where: Base-Base interactions energy: -392.642 where: short stacking energy: -151.697 Base-Backbone interact. energy: 1.439 local terms energy: -164.146842 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -702.440965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.440965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.440965 (E_RNA) where: Base-Base interactions energy: -408.297 where: short stacking energy: -158.729 Base-Backbone interact. energy: 1.447 local terms energy: -169.591089 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: -126.000 (S_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: 188 Temperature: 0.950000 Total energy: -711.648793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.648793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.648793 (E_RNA) where: Base-Base interactions energy: -420.084 where: short stacking energy: -158.515 Base-Backbone interact. energy: 3.192 local terms energy: -168.756523 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -696.376953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.376953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.376953 (E_RNA) where: Base-Base interactions energy: -402.624 where: short stacking energy: -153.126 Base-Backbone interact. energy: 1.397 local terms energy: -169.150206 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: -126.000 (S_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: 188 Temperature: 1.050000 Total energy: -689.951140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.951140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.951140 (E_RNA) where: Base-Base interactions energy: -393.703 where: short stacking energy: -158.680 Base-Backbone interact. energy: 0.498 local terms energy: -170.746144 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -686.025022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.025022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.025022 (E_RNA) where: Base-Base interactions energy: -397.176 where: short stacking energy: -148.266 Base-Backbone interact. energy: 1.249 local terms energy: -164.098137 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -684.722942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.722942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.722942 (E_RNA) where: Base-Base interactions energy: -397.333 where: short stacking energy: -154.706 Base-Backbone interact. energy: 2.180 local terms energy: -163.569806 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -683.705975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.705975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.705975 (E_RNA) where: Base-Base interactions energy: -396.871 where: short stacking energy: -156.305 Base-Backbone interact. energy: 1.422 local terms energy: -162.257140 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -677.526967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.526967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.526967 (E_RNA) where: Base-Base interactions energy: -390.560 where: short stacking energy: -149.617 Base-Backbone interact. energy: 1.392 local terms energy: -162.358864 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -42.997 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -673.653625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.653625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.653625 (E_RNA) where: Base-Base interactions energy: -395.982 where: short stacking energy: -147.932 Base-Backbone interact. energy: 1.345 local terms energy: -153.016729 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -680.883284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.883284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.883284 (E_RNA) where: Base-Base interactions energy: -388.102 where: short stacking energy: -152.452 Base-Backbone interact. energy: 1.457 local terms energy: -168.238686 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -698.037575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.037575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.037575 (E_RNA) where: Base-Base interactions energy: -409.560 where: short stacking energy: -152.884 Base-Backbone interact. energy: 1.008 local terms energy: -163.485680 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -696.955735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.955735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.955735 (E_RNA) where: Base-Base interactions energy: -401.686 where: short stacking energy: -156.041 Base-Backbone interact. energy: 1.453 local terms energy: -170.722608 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: -126.000 (S_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: 189 Temperature: 1.000000 Total energy: -699.303150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.303150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.303150 (E_RNA) where: Base-Base interactions energy: -406.579 where: short stacking energy: -158.100 Base-Backbone interact. energy: 1.431 local terms energy: -168.156064 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -696.133619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.133619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.133619 (E_RNA) where: Base-Base interactions energy: -412.110 where: short stacking energy: -149.000 Base-Backbone interact. energy: 1.066 local terms energy: -159.090055 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -11.786 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -695.512341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.512341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.512341 (E_RNA) where: Base-Base interactions energy: -402.295 where: short stacking energy: -159.487 Base-Backbone interact. energy: 1.489 local terms energy: -168.706554 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: -126.000 (S_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: 189 Temperature: 1.150000 Total energy: -677.744777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.744777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.744777 (E_RNA) where: Base-Base interactions energy: -396.474 where: short stacking energy: -151.471 Base-Backbone interact. energy: 1.853 local terms energy: -157.123888 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -688.723726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.723726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.723726 (E_RNA) where: Base-Base interactions energy: -403.202 where: short stacking energy: -152.546 Base-Backbone interact. energy: 1.213 local terms energy: -160.734523 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -674.866882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.866882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.866882 (E_RNA) where: Base-Base interactions energy: -386.152 where: short stacking energy: -143.679 Base-Backbone interact. energy: 1.279 local terms energy: -163.993428 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -680.780430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.780430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.780430 (E_RNA) where: Base-Base interactions energy: -395.463 where: short stacking energy: -150.263 Base-Backbone interact. energy: 1.915 local terms energy: -161.231478 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -680.241928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.241928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.241928 (E_RNA) where: Base-Base interactions energy: -389.751 where: short stacking energy: -146.684 Base-Backbone interact. energy: 1.219 local terms energy: -165.710056 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -700.135824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.135824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.135824 (E_RNA) where: Base-Base interactions energy: -404.482 where: short stacking energy: -159.529 Base-Backbone interact. energy: 1.445 local terms energy: -171.098633 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -704.603688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.603688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.603688 (E_RNA) where: Base-Base interactions energy: -413.630 where: short stacking energy: -155.390 Base-Backbone interact. energy: 1.507 local terms energy: -166.480390 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -701.691816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.691816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.691816 (E_RNA) where: Base-Base interactions energy: -402.191 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.768 local terms energy: -172.733306 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: -126.000 (S_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: 190 Temperature: 1.050000 Total energy: -690.352276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.352276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.352276 (E_RNA) where: Base-Base interactions energy: -401.033 where: short stacking energy: -152.684 Base-Backbone interact. energy: 1.274 local terms energy: -164.593400 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -689.376263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.376263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.376263 (E_RNA) where: Base-Base interactions energy: -397.768 where: short stacking energy: -159.981 Base-Backbone interact. energy: 0.780 local terms energy: -166.388094 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: -126.000 (S_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: 190 Temperature: 1.150000 Total energy: -671.931593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.931593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.931593 (E_RNA) where: Base-Base interactions energy: -383.062 where: short stacking energy: -148.026 Base-Backbone interact. energy: 1.430 local terms energy: -164.299248 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -679.042227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.042227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.042227 (E_RNA) where: Base-Base interactions energy: -391.395 where: short stacking energy: -148.200 Base-Backbone interact. energy: 1.359 local terms energy: -163.006092 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -685.896134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.896134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.896134 (E_RNA) where: Base-Base interactions energy: -396.768 where: short stacking energy: -148.030 Base-Backbone interact. energy: 1.364 local terms energy: -164.491757 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -688.319295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.319295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.319295 (E_RNA) where: Base-Base interactions energy: -398.105 where: short stacking energy: -148.502 Base-Backbone interact. energy: 1.272 local terms energy: -165.485871 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: -126.000 (S_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: 190 Temperature: 1.350000 Total energy: -681.383233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.383233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.383233 (E_RNA) where: Base-Base interactions energy: -391.808 where: short stacking energy: -153.642 Base-Backbone interact. energy: 1.318 local terms energy: -164.893392 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -700.263295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.263295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.263295 (E_RNA) where: Base-Base interactions energy: -404.478 where: short stacking energy: -160.075 Base-Backbone interact. energy: 1.447 local terms energy: -171.232477 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: -126.000 (S_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: 191 Temperature: 0.950000 Total energy: -695.354961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.354961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.354961 (E_RNA) where: Base-Base interactions energy: -400.793 where: short stacking energy: -157.283 Base-Backbone interact. energy: 1.441 local terms energy: -170.001988 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -695.411237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.411237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.411237 (E_RNA) where: Base-Base interactions energy: -404.172 where: short stacking energy: -158.026 Base-Backbone interact. energy: 1.389 local terms energy: -166.628527 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: -126.000 (S_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: 191 Temperature: 1.050000 Total energy: -692.065129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.065129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.065129 (E_RNA) where: Base-Base interactions energy: -399.025 where: short stacking energy: -158.455 Base-Backbone interact. energy: 1.481 local terms energy: -168.521400 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: -126.000 (S_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: 191 Temperature: 1.100000 Total energy: -694.648016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.648016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.648016 (E_RNA) where: Base-Base interactions energy: -405.457 where: short stacking energy: -152.556 Base-Backbone interact. energy: 1.435 local terms energy: -164.626111 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -11.557 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -685.797767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.797767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.797767 (E_RNA) where: Base-Base interactions energy: -396.852 where: short stacking energy: -152.333 Base-Backbone interact. energy: 1.450 local terms energy: -164.395763 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -689.548026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.548026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.548026 (E_RNA) where: Base-Base interactions energy: -404.196 where: short stacking energy: -150.122 Base-Backbone interact. energy: 1.425 local terms energy: -160.777129 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: -126.000 (S_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: -687.829554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.829554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.829554 (E_RNA) where: Base-Base interactions energy: -402.205 where: short stacking energy: -147.150 Base-Backbone interact. energy: 1.445 local terms energy: -161.069290 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -676.086914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.086914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.886914 (E_RNA) where: Base-Base interactions energy: -391.053 where: short stacking energy: -149.414 Base-Backbone interact. energy: 1.484 local terms energy: -162.317756 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -672.268422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.268422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.268422 (E_RNA) where: Base-Base interactions energy: -390.330 where: short stacking energy: -151.456 Base-Backbone interact. energy: 1.103 local terms energy: -157.040816 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -703.949096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.949096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.949096 (E_RNA) where: Base-Base interactions energy: -409.632 where: short stacking energy: -159.270 Base-Backbone interact. energy: -1.819 local terms energy: -166.498617 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: -126.000 (S_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: 192 Temperature: 0.950000 Total energy: -694.048187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.048187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.048187 (E_RNA) where: Base-Base interactions energy: -398.845 where: short stacking energy: -156.744 Base-Backbone interact. energy: 1.419 local terms energy: -170.622810 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -688.078272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.078272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.078272 (E_RNA) where: Base-Base interactions energy: -393.135 where: short stacking energy: -144.331 Base-Backbone interact. energy: 0.956 local terms energy: -169.899303 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -692.520268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.520268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.520268 (E_RNA) where: Base-Base interactions energy: -398.710 where: short stacking energy: -150.024 Base-Backbone interact. energy: 0.910 local terms energy: -168.720256 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: -126.000 (S_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: 192 Temperature: 1.100000 Total energy: -683.168579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.168579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.168579 (E_RNA) where: Base-Base interactions energy: -396.308 where: short stacking energy: -153.018 Base-Backbone interact. energy: 1.432 local terms energy: -162.291974 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -686.812606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.812606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.812606 (E_RNA) where: Base-Base interactions energy: -397.889 where: short stacking energy: -149.668 Base-Backbone interact. energy: 1.398 local terms energy: -164.321611 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -43.824 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -684.439625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.439625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.439625 (E_RNA) where: Base-Base interactions energy: -397.244 where: short stacking energy: -152.900 Base-Backbone interact. energy: 1.356 local terms energy: -162.550868 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -678.003418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.003418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.003418 (E_RNA) where: Base-Base interactions energy: -390.417 where: short stacking energy: -151.316 Base-Backbone interact. energy: 1.461 local terms energy: -163.046603 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: -126.000 (S_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: 192 Temperature: 1.300000 Total energy: -675.189634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.189634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.189634 (E_RNA) where: Base-Base interactions energy: -386.970 where: short stacking energy: -148.014 Base-Backbone interact. energy: 2.509 local terms energy: -164.729124 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: -126.000 (S_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: 192 Temperature: 1.350000 Total energy: -682.553819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.553819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.553819 (E_RNA) where: Base-Base interactions energy: -392.337 where: short stacking energy: -149.570 Base-Backbone interact. energy: 1.085 local terms energy: -165.301871 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -706.326544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.326544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.326544 (E_RNA) where: Base-Base interactions energy: -409.730 where: short stacking energy: -158.999 Base-Backbone interact. energy: 0.464 local terms energy: -171.060798 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: -126.000 (S_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: 193 Temperature: 0.950000 Total energy: -695.805235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.805235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.805235 (E_RNA) where: Base-Base interactions energy: -399.487 where: short stacking energy: -161.829 Base-Backbone interact. energy: 0.640 local terms energy: -170.957958 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -688.042765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.042765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.042765 (E_RNA) where: Base-Base interactions energy: -396.817 where: short stacking energy: -150.075 Base-Backbone interact. energy: 1.506 local terms energy: -166.732076 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: -126.000 (S_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: 193 Temperature: 1.050000 Total energy: -691.279317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.279317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.279317 (E_RNA) where: Base-Base interactions energy: -400.268 where: short stacking energy: -156.247 Base-Backbone interact. energy: 1.434 local terms energy: -166.445311 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -687.943802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.943802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.943802 (E_RNA) where: Base-Base interactions energy: -397.073 where: short stacking energy: -151.966 Base-Backbone interact. energy: 1.379 local terms energy: -166.249760 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -689.058723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.058723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.058723 (E_RNA) where: Base-Base interactions energy: -401.549 where: short stacking energy: -154.646 Base-Backbone interact. energy: 3.034 local terms energy: -164.543480 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -681.984577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.984577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.984577 (E_RNA) where: Base-Base interactions energy: -393.184 where: short stacking energy: -146.587 Base-Backbone interact. energy: 2.860 local terms energy: -165.660442 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -673.212624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.212624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.212624 (E_RNA) where: Base-Base interactions energy: -387.657 where: short stacking energy: -147.064 Base-Backbone interact. energy: 1.384 local terms energy: -160.939250 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -686.560806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.560806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.560806 (E_RNA) where: Base-Base interactions energy: -398.258 where: short stacking energy: -156.625 Base-Backbone interact. energy: 1.349 local terms energy: -163.651384 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: -126.000 (S_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: 193 Temperature: 1.350000 Total energy: -685.729820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.729820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.529820 (E_RNA) where: Base-Base interactions energy: -398.689 where: short stacking energy: -154.841 Base-Backbone interact. energy: 1.420 local terms energy: -164.260700 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -702.487351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.487351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.487351 (E_RNA) where: Base-Base interactions energy: -404.451 where: short stacking energy: -157.283 Base-Backbone interact. energy: 0.095 local terms energy: -172.131575 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -706.304662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.304662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.304662 (E_RNA) where: Base-Base interactions energy: -412.405 where: short stacking energy: -157.705 Base-Backbone interact. energy: 1.440 local terms energy: -169.339220 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: -126.000 (S_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: 194 Temperature: 1.000000 Total energy: -698.700371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.700371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.700371 (E_RNA) where: Base-Base interactions energy: -404.561 where: short stacking energy: -156.629 Base-Backbone interact. energy: 1.449 local terms energy: -169.588323 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -684.274727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.274727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.274727 (E_RNA) where: Base-Base interactions energy: -394.128 where: short stacking energy: -147.641 Base-Backbone interact. energy: 1.376 local terms energy: -165.522908 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -691.027766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.027766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.027766 (E_RNA) where: Base-Base interactions energy: -398.421 where: short stacking energy: -152.832 Base-Backbone interact. energy: 1.407 local terms energy: -168.013580 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -694.894506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.894506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.894506 (E_RNA) where: Base-Base interactions energy: -405.383 where: short stacking energy: -156.449 Base-Backbone interact. energy: 3.133 local terms energy: -166.644509 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -683.356720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.356720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.356720 (E_RNA) where: Base-Base interactions energy: -390.396 where: short stacking energy: -155.220 Base-Backbone interact. energy: 1.441 local terms energy: -168.401833 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -683.007092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.007092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.007092 (E_RNA) where: Base-Base interactions energy: -396.145 where: short stacking energy: -153.370 Base-Backbone interact. energy: 1.430 local terms energy: -162.291916 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -683.636121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.636121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.636121 (E_RNA) where: Base-Base interactions energy: -392.675 where: short stacking energy: -156.558 Base-Backbone interact. energy: 1.467 local terms energy: -166.427833 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -685.001115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.001115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.001115 (E_RNA) where: Base-Base interactions energy: -392.696 where: short stacking energy: -157.073 Base-Backbone interact. energy: 1.432 local terms energy: -167.736373 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -701.414307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.414307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.214307 (E_RNA) where: Base-Base interactions energy: -410.510 where: short stacking energy: -153.767 Base-Backbone interact. energy: 1.357 local terms energy: -168.061878 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -700.733599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.733599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.733599 (E_RNA) where: Base-Base interactions energy: -406.714 where: short stacking energy: -160.419 Base-Backbone interact. energy: 2.284 local terms energy: -170.303544 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: -126.000 (S_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: 195 Temperature: 1.000000 Total energy: -695.574951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.574951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.574951 (E_RNA) where: Base-Base interactions energy: -402.454 where: short stacking energy: -161.607 Base-Backbone interact. energy: 1.457 local terms energy: -168.577172 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -689.721456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.721456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.721456 (E_RNA) where: Base-Base interactions energy: -400.517 where: short stacking energy: -146.746 Base-Backbone interact. energy: 1.302 local terms energy: -164.507020 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -683.576466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.576466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.576466 (E_RNA) where: Base-Base interactions energy: -395.374 where: short stacking energy: -152.773 Base-Backbone interact. energy: 1.470 local terms energy: -163.672394 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -692.972983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.972983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.972983 (E_RNA) where: Base-Base interactions energy: -400.422 where: short stacking energy: -157.627 Base-Backbone interact. energy: 1.458 local terms energy: -168.009440 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -689.437348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.437348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.437348 (E_RNA) where: Base-Base interactions energy: -399.836 where: short stacking energy: -159.562 Base-Backbone interact. energy: 0.998 local terms energy: -164.599524 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -681.848276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.848276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.848276 (E_RNA) where: Base-Base interactions energy: -392.985 where: short stacking energy: -154.161 Base-Backbone interact. energy: 1.377 local terms energy: -164.239452 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -684.022119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.022119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.022119 (E_RNA) where: Base-Base interactions energy: -392.933 where: short stacking energy: -155.265 Base-Backbone interact. energy: 1.468 local terms energy: -166.557704 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -679.976425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.976425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.976425 (E_RNA) where: Base-Base interactions energy: -389.884 where: short stacking energy: -151.385 Base-Backbone interact. energy: 1.407 local terms energy: -165.498821 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -707.397145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.397145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.397145 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -157.513 Base-Backbone interact. energy: 1.442 local terms energy: -166.934004 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -700.479336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.479336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.479336 (E_RNA) where: Base-Base interactions energy: -406.188 where: short stacking energy: -153.220 Base-Backbone interact. energy: 0.770 local terms energy: -169.061659 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -689.081848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.081848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.081848 (E_RNA) where: Base-Base interactions energy: -399.948 where: short stacking energy: -146.518 Base-Backbone interact. energy: 0.636 local terms energy: -163.770174 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: -126.000 (S_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: 196 Temperature: 1.050000 Total energy: -690.256745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.256745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.256745 (E_RNA) where: Base-Base interactions energy: -400.764 where: short stacking energy: -152.526 Base-Backbone interact. energy: 1.457 local terms energy: -164.949749 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -692.871159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.871159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.871159 (E_RNA) where: Base-Base interactions energy: -398.789 where: short stacking energy: -153.396 Base-Backbone interact. energy: 1.448 local terms energy: -169.530486 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: -126.000 (S_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: 196 Temperature: 1.150000 Total energy: -680.842127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.842127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.842127 (E_RNA) where: Base-Base interactions energy: -391.268 where: short stacking energy: -156.090 Base-Backbone interact. energy: 1.417 local terms energy: -164.990696 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -684.035227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.035227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.035227 (E_RNA) where: Base-Base interactions energy: -394.001 where: short stacking energy: -156.689 Base-Backbone interact. energy: 1.454 local terms energy: -165.487994 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -682.576472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.576472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.576472 (E_RNA) where: Base-Base interactions energy: -391.538 where: short stacking energy: -148.480 Base-Backbone interact. energy: 0.258 local terms energy: -165.296722 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -681.401629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.401629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.401629 (E_RNA) where: Base-Base interactions energy: -393.382 where: short stacking energy: -148.882 Base-Backbone interact. energy: 1.467 local terms energy: -163.486575 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -676.655642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.655642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.655642 (E_RNA) where: Base-Base interactions energy: -391.928 where: short stacking energy: -146.100 Base-Backbone interact. energy: 1.187 local terms energy: -159.914714 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -711.519473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.519473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.519473 (E_RNA) where: Base-Base interactions energy: -416.327 where: short stacking energy: -158.324 Base-Backbone interact. energy: 1.793 local terms energy: -170.985346 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -686.276203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.276203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.276203 (E_RNA) where: Base-Base interactions energy: -391.585 where: short stacking energy: -149.960 Base-Backbone interact. energy: 1.316 local terms energy: -170.006769 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -696.001010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.001010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.001010 (E_RNA) where: Base-Base interactions energy: -406.699 where: short stacking energy: -155.361 Base-Backbone interact. energy: 1.010 local terms energy: -164.311702 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -690.099795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.099795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.099795 (E_RNA) where: Base-Base interactions energy: -405.202 where: short stacking energy: -144.121 Base-Backbone interact. energy: 2.003 local terms energy: -160.900428 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -689.218555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.218555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.218555 (E_RNA) where: Base-Base interactions energy: -401.085 where: short stacking energy: -153.243 Base-Backbone interact. energy: 1.420 local terms energy: -163.553882 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -689.804082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.804082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.804082 (E_RNA) where: Base-Base interactions energy: -401.495 where: short stacking energy: -152.473 Base-Backbone interact. energy: 2.030 local terms energy: -164.339680 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: -126.000 (S_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: 197 Temperature: 1.200000 Total energy: -683.708838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.708838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.708838 (E_RNA) where: Base-Base interactions energy: -396.234 where: short stacking energy: -151.613 Base-Backbone interact. energy: 1.463 local terms energy: -162.937474 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -12.632 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -670.699258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.699258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.699258 (E_RNA) where: Base-Base interactions energy: -385.450 where: short stacking energy: -146.656 Base-Backbone interact. energy: 1.347 local terms energy: -160.596759 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -679.426102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.426102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.426102 (E_RNA) where: Base-Base interactions energy: -392.794 where: short stacking energy: -151.340 Base-Backbone interact. energy: 0.746 local terms energy: -161.378421 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -672.221706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.221706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.221706 (E_RNA) where: Base-Base interactions energy: -391.723 where: short stacking energy: -154.261 Base-Backbone interact. energy: 0.792 local terms energy: -155.290194 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -703.832076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.832076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.832076 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -153.995 Base-Backbone interact. energy: 1.350 local terms energy: -168.183045 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -692.548634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.548634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.548634 (E_RNA) where: Base-Base interactions energy: -400.228 where: short stacking energy: -146.876 Base-Backbone interact. energy: 1.362 local terms energy: -167.682394 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -698.124617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.124617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.124617 (E_RNA) where: Base-Base interactions energy: -406.178 where: short stacking energy: -150.849 Base-Backbone interact. energy: 0.992 local terms energy: -166.938368 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -692.225335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.225335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.225335 (E_RNA) where: Base-Base interactions energy: -401.877 where: short stacking energy: -157.709 Base-Backbone interact. energy: 1.007 local terms energy: -165.355190 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -683.832786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.832786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.832786 (E_RNA) where: Base-Base interactions energy: -395.421 where: short stacking energy: -154.800 Base-Backbone interact. energy: 1.450 local terms energy: -163.862284 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -688.586263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.586263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.586263 (E_RNA) where: Base-Base interactions energy: -402.157 where: short stacking energy: -152.305 Base-Backbone interact. energy: 2.311 local terms energy: -162.740649 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: -126.000 (S_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: 198 Temperature: 1.200000 Total energy: -681.586936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.586936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.586936 (E_RNA) where: Base-Base interactions energy: -394.966 where: short stacking energy: -151.277 Base-Backbone interact. energy: 1.261 local terms energy: -161.881871 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -679.433608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.433608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.433608 (E_RNA) where: Base-Base interactions energy: -395.632 where: short stacking energy: -148.117 Base-Backbone interact. energy: 1.438 local terms energy: -159.239664 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -679.611318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.611318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.611318 (E_RNA) where: Base-Base interactions energy: -398.386 where: short stacking energy: -153.547 Base-Backbone interact. energy: 3.013 local terms energy: -158.237963 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -665.883108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.883108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.883108 (E_RNA) where: Base-Base interactions energy: -383.418 where: short stacking energy: -144.212 Base-Backbone interact. energy: 2.162 local terms energy: -158.627139 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -701.859121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.859121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.859121 (E_RNA) where: Base-Base interactions energy: -408.154 where: short stacking energy: -151.528 Base-Backbone interact. energy: 1.412 local terms energy: -169.117241 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: -126.000 (S_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: 199 Temperature: 0.950000 Total energy: -696.265100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.265100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.265100 (E_RNA) where: Base-Base interactions energy: -403.621 where: short stacking energy: -157.022 Base-Backbone interact. energy: 1.159 local terms energy: -167.803455 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -695.509553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.509553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.509553 (E_RNA) where: Base-Base interactions energy: -403.871 where: short stacking energy: -151.333 Base-Backbone interact. energy: 1.404 local terms energy: -167.042912 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -696.006349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.006349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.006349 (E_RNA) where: Base-Base interactions energy: -403.831 where: short stacking energy: -154.665 Base-Backbone interact. energy: -0.021 local terms energy: -166.153756 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -689.864336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.864336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.864336 (E_RNA) where: Base-Base interactions energy: -400.653 where: short stacking energy: -156.863 Base-Backbone interact. energy: 1.884 local terms energy: -165.095136 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -686.243425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.243425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.243425 (E_RNA) where: Base-Base interactions energy: -398.217 where: short stacking energy: -155.841 Base-Backbone interact. energy: 1.454 local terms energy: -163.480641 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: -126.000 (S_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: 199 Temperature: 1.200000 Total energy: -681.521103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.521103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.521103 (E_RNA) where: Base-Base interactions energy: -390.756 where: short stacking energy: -151.364 Base-Backbone interact. energy: 1.489 local terms energy: -166.254620 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -684.738584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.738584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.538584 (E_RNA) where: Base-Base interactions energy: -397.910 where: short stacking energy: -150.827 Base-Backbone interact. energy: 1.455 local terms energy: -164.083788 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -676.908003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.908003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.908003 (E_RNA) where: Base-Base interactions energy: -391.142 where: short stacking energy: -151.020 Base-Backbone interact. energy: 0.730 local terms energy: -160.496528 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -676.439173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.439173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.439173 (E_RNA) where: Base-Base interactions energy: -386.315 where: short stacking energy: -152.260 Base-Backbone interact. energy: 1.326 local terms energy: -165.450196 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -702.366304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.366304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.366304 (E_RNA) where: Base-Base interactions energy: -410.765 where: short stacking energy: -159.494 Base-Backbone interact. energy: 1.430 local terms energy: -167.031396 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -12.417 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: -126.000 (S_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: -696.256627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.256627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.256627 (E_RNA) where: Base-Base interactions energy: -404.506 where: short stacking energy: -156.395 Base-Backbone interact. energy: 1.440 local terms energy: -167.190474 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: -126.000 (S_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: 200 Temperature: 1.000000 Total energy: -696.534476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.534476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.534476 (E_RNA) where: Base-Base interactions energy: -403.991 where: short stacking energy: -156.152 Base-Backbone interact. energy: 1.434 local terms energy: -167.977624 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -698.444081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.444081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.444081 (E_RNA) where: Base-Base interactions energy: -402.100 where: short stacking energy: -157.575 Base-Backbone interact. energy: 1.428 local terms energy: -171.771732 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -688.394464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.394464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.394464 (E_RNA) where: Base-Base interactions energy: -395.657 where: short stacking energy: -153.018 Base-Backbone interact. energy: 1.440 local terms energy: -168.177946 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -683.426428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.426428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.426428 (E_RNA) where: Base-Base interactions energy: -394.483 where: short stacking energy: -151.457 Base-Backbone interact. energy: 0.783 local terms energy: -163.726006 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -686.075963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.075963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.075963 (E_RNA) where: Base-Base interactions energy: -398.070 where: short stacking energy: -157.616 Base-Backbone interact. energy: 1.254 local terms energy: -163.259920 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: -126.000 (S_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: 200 Temperature: 1.250000 Total energy: -687.305960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.305960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.305960 (E_RNA) where: Base-Base interactions energy: -395.245 where: short stacking energy: -149.372 Base-Backbone interact. energy: 1.395 local terms energy: -167.455165 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -684.923516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.923516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.923516 (E_RNA) where: Base-Base interactions energy: -397.664 where: short stacking energy: -151.401 Base-Backbone interact. energy: 1.366 local terms energy: -162.625564 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -682.877495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.877495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.677495 (E_RNA) where: Base-Base interactions energy: -401.864 where: short stacking energy: -148.248 Base-Backbone interact. energy: 1.191 local terms energy: -158.004525 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -705.859100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.859100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.859100 (E_RNA) where: Base-Base interactions energy: -411.325 where: short stacking energy: -163.394 Base-Backbone interact. energy: 1.116 local terms energy: -169.650541 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: -126.000 (S_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: 201 Temperature: 0.950000 Total energy: -704.273757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.273757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.273757 (E_RNA) where: Base-Base interactions energy: -410.668 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.593 local terms energy: -167.012593 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: -126.000 (S_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: -697.563649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.563649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.563649 (E_RNA) where: Base-Base interactions energy: -405.953 where: short stacking energy: -159.924 Base-Backbone interact. energy: 1.438 local terms energy: -167.048470 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -683.218848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.218848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.218848 (E_RNA) where: Base-Base interactions energy: -392.726 where: short stacking energy: -146.716 Base-Backbone interact. energy: 1.694 local terms energy: -166.186751 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -689.283752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.283752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.283752 (E_RNA) where: Base-Base interactions energy: -394.144 where: short stacking energy: -152.283 Base-Backbone interact. energy: 1.426 local terms energy: -170.566043 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -698.254931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.254931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.254931 (E_RNA) where: Base-Base interactions energy: -403.538 where: short stacking energy: -153.712 Base-Backbone interact. energy: 1.645 local terms energy: -170.361798 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: -126.000 (S_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: 201 Temperature: 1.200000 Total energy: -685.754730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.754730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.754730 (E_RNA) where: Base-Base interactions energy: -392.510 where: short stacking energy: -150.879 Base-Backbone interact. energy: 0.934 local terms energy: -168.179154 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: -126.000 (S_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: -685.039019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.039019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.039019 (E_RNA) where: Base-Base interactions energy: -397.099 where: short stacking energy: -155.892 Base-Backbone interact. energy: 1.323 local terms energy: -163.263293 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: -126.000 (S_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: 201 Temperature: 1.300000 Total energy: -693.548509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.548509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.548509 (E_RNA) where: Base-Base interactions energy: -405.278 where: short stacking energy: -156.253 Base-Backbone interact. energy: 1.348 local terms energy: -163.618393 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -689.166192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.166192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.166192 (E_RNA) where: Base-Base interactions energy: -398.118 where: short stacking energy: -152.270 Base-Backbone interact. energy: 1.475 local terms energy: -166.523463 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: -126.000 (S_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: 202 Temperature: 0.900000 Total energy: -700.832944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.832944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.632944 (E_RNA) where: Base-Base interactions energy: -409.125 where: short stacking energy: -157.103 Base-Backbone interact. energy: 1.252 local terms energy: -168.760768 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -705.793829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.793829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.793829 (E_RNA) where: Base-Base interactions energy: -408.300 where: short stacking energy: -158.434 Base-Backbone interact. energy: 1.443 local terms energy: -172.937337 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: -126.000 (S_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: -697.061927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.061927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.061927 (E_RNA) where: Base-Base interactions energy: -405.828 where: short stacking energy: -160.886 Base-Backbone interact. energy: 1.113 local terms energy: -166.347331 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: -126.000 (S_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: 202 Temperature: 1.050000 Total energy: -693.537641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.537641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.337641 (E_RNA) where: Base-Base interactions energy: -402.499 where: short stacking energy: -157.158 Base-Backbone interact. energy: 1.447 local terms energy: -168.285918 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -696.990028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.990028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.990028 (E_RNA) where: Base-Base interactions energy: -402.766 where: short stacking energy: -157.461 Base-Backbone interact. energy: 0.818 local terms energy: -169.042259 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -693.022988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.022988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.022988 (E_RNA) where: Base-Base interactions energy: -404.055 where: short stacking energy: -148.573 Base-Backbone interact. energy: 0.947 local terms energy: -163.914875 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: -126.000 (S_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: -698.022658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.022658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.022658 (E_RNA) where: Base-Base interactions energy: -410.835 where: short stacking energy: -157.589 Base-Backbone interact. energy: 1.433 local terms energy: -162.620453 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: -126.000 (S_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: 202 Temperature: 1.250000 Total energy: -688.702072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.702072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.702072 (E_RNA) where: Base-Base interactions energy: -394.485 where: short stacking energy: -148.780 Base-Backbone interact. energy: 1.349 local terms energy: -169.565635 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -678.904095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.904095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.704095 (E_RNA) where: Base-Base interactions energy: -393.668 where: short stacking energy: -145.896 Base-Backbone interact. energy: 1.428 local terms energy: -162.463606 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -683.670982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.670982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.670982 (E_RNA) where: Base-Base interactions energy: -394.269 where: short stacking energy: -150.942 Base-Backbone interact. energy: 1.476 local terms energy: -164.878053 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: -126.000 (S_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: 203 Temperature: 0.900000 Total energy: -704.666820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.666820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.666820 (E_RNA) where: Base-Base interactions energy: -412.066 where: short stacking energy: -155.579 Base-Backbone interact. energy: 1.518 local terms energy: -168.119034 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: -126.000 (S_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: -698.396495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.396495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.396495 (E_RNA) where: Base-Base interactions energy: -404.059 where: short stacking energy: -160.896 Base-Backbone interact. energy: 1.444 local terms energy: -169.782382 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -11.991 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -695.468070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.468070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.468070 (E_RNA) where: Base-Base interactions energy: -399.483 where: short stacking energy: -156.040 Base-Backbone interact. energy: 1.415 local terms energy: -171.400459 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: -126.000 (S_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: -703.928143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.928143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.928143 (E_RNA) where: Base-Base interactions energy: -411.545 where: short stacking energy: -159.631 Base-Backbone interact. energy: 1.436 local terms energy: -167.819236 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: -126.000 (S_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: 203 Temperature: 1.100000 Total energy: -699.403739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.403739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.403739 (E_RNA) where: Base-Base interactions energy: -412.289 where: short stacking energy: -158.618 Base-Backbone interact. energy: 1.600 local terms energy: -162.714706 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -9.117 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: -126.000 (S_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: -693.751946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.751946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.751946 (E_RNA) where: Base-Base interactions energy: -404.605 where: short stacking energy: -153.347 Base-Backbone interact. energy: 0.964 local terms energy: -164.111130 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -9.675 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: -126.000 (S_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: 203 Temperature: 1.200000 Total energy: -692.267535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.267535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.267535 (E_RNA) where: Base-Base interactions energy: -401.153 where: short stacking energy: -159.132 Base-Backbone interact. energy: 1.132 local terms energy: -166.247316 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -11.672 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -691.336743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.336743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.336743 (E_RNA) where: Base-Base interactions energy: -398.569 where: short stacking energy: -155.385 Base-Backbone interact. energy: 1.478 local terms energy: -168.245702 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: -126.000 (S_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: 203 Temperature: 1.300000 Total energy: -685.898198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.898198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.698198 (E_RNA) where: Base-Base interactions energy: -396.167 where: short stacking energy: -149.345 Base-Backbone interact. energy: 1.158 local terms energy: -166.689084 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -685.573457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.573457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.373457 (E_RNA) where: Base-Base interactions energy: -396.482 where: short stacking energy: -150.690 Base-Backbone interact. energy: 0.446 local terms energy: -165.337667 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -696.302615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.302615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.302615 (E_RNA) where: Base-Base interactions energy: -400.239 where: short stacking energy: -157.682 Base-Backbone interact. energy: 1.160 local terms energy: -171.224127 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: -126.000 (S_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: 204 Temperature: 0.950000 Total energy: -704.943286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.943286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.943286 (E_RNA) where: Base-Base interactions energy: -410.304 where: short stacking energy: -156.404 Base-Backbone interact. energy: 1.441 local terms energy: -170.079917 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: -126.000 (S_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: -695.205485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.205485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.205485 (E_RNA) where: Base-Base interactions energy: -405.408 where: short stacking energy: -150.592 Base-Backbone interact. energy: 1.311 local terms energy: -165.108976 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: -126.000 (S_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: 204 Temperature: 1.050000 Total energy: -699.646993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.646993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.646993 (E_RNA) where: Base-Base interactions energy: -402.203 where: short stacking energy: -159.380 Base-Backbone interact. energy: 1.057 local terms energy: -172.501045 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: -126.000 (S_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: -696.453439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.453439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.453439 (E_RNA) where: Base-Base interactions energy: -401.436 where: short stacking energy: -159.338 Base-Backbone interact. energy: 1.432 local terms energy: -170.449011 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -696.138477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.138477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.138477 (E_RNA) where: Base-Base interactions energy: -405.164 where: short stacking energy: -156.233 Base-Backbone interact. energy: 1.432 local terms energy: -166.406048 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -690.611388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.611388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.611388 (E_RNA) where: Base-Base interactions energy: -398.273 where: short stacking energy: -155.765 Base-Backbone interact. energy: 0.788 local terms energy: -167.125845 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: -126.000 (S_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: 204 Temperature: 1.250000 Total energy: -695.125362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.125362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.125362 (E_RNA) where: Base-Base interactions energy: -411.172 where: short stacking energy: -151.024 Base-Backbone interact. energy: 1.445 local terms energy: -159.398393 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: -126.000 (S_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: 204 Temperature: 1.300000 Total energy: -692.798400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.798400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.798400 (E_RNA) where: Base-Base interactions energy: -401.829 where: short stacking energy: -156.900 Base-Backbone interact. energy: 0.350 local terms energy: -165.319615 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: -126.000 (S_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: 204 Temperature: 1.350000 Total energy: -687.961734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.961734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.961734 (E_RNA) where: Base-Base interactions energy: -398.383 where: short stacking energy: -153.944 Base-Backbone interact. energy: 1.386 local terms energy: -164.964424 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -11.650 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: -126.000 (S_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: 205 Temperature: 0.900000 Total energy: -696.063817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.063817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.063817 (E_RNA) where: Base-Base interactions energy: -403.836 where: short stacking energy: -157.318 Base-Backbone interact. energy: 1.723 local terms energy: -167.951092 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: -126.000 (S_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: -691.911447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.911447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.911447 (E_RNA) where: Base-Base interactions energy: -399.076 where: short stacking energy: -150.148 Base-Backbone interact. energy: 1.420 local terms energy: -168.254717 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -700.743929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.743929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.743929 (E_RNA) where: Base-Base interactions energy: -405.875 where: short stacking energy: -157.343 Base-Backbone interact. energy: 0.507 local terms energy: -169.376045 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: -126.000 (S_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: -701.281281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.281281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.281281 (E_RNA) where: Base-Base interactions energy: -407.437 where: short stacking energy: -156.834 Base-Backbone interact. energy: 1.508 local terms energy: -169.351643 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: -126.000 (S_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: 205 Temperature: 1.100000 Total energy: -696.257797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.257797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.257797 (E_RNA) where: Base-Base interactions energy: -404.835 where: short stacking energy: -155.129 Base-Backbone interact. energy: 1.333 local terms energy: -166.755815 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: -126.000 (S_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: 205 Temperature: 1.150000 Total energy: -686.360697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.360697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.360697 (E_RNA) where: Base-Base interactions energy: -397.857 where: short stacking energy: -154.409 Base-Backbone interact. energy: 1.408 local terms energy: -163.910995 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -11.600 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -683.343908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.343908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.343908 (E_RNA) where: Base-Base interactions energy: -395.216 where: short stacking energy: -154.194 Base-Backbone interact. energy: 1.433 local terms energy: -163.560281 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: -126.000 (S_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: 205 Temperature: 1.250000 Total energy: -689.104857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.104857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.104857 (E_RNA) where: Base-Base interactions energy: -399.038 where: short stacking energy: -151.837 Base-Backbone interact. energy: 1.466 local terms energy: -165.533173 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -12.022 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: -126.000 (S_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: 205 Temperature: 1.300000 Total energy: -678.534029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.534029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.534029 (E_RNA) where: Base-Base interactions energy: -394.147 where: short stacking energy: -151.923 Base-Backbone interact. energy: 1.422 local terms energy: -159.808229 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: -126.000 (S_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: 205 Temperature: 1.350000 Total energy: -685.435964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.435964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.435964 (E_RNA) where: Base-Base interactions energy: -398.279 where: short stacking energy: -151.368 Base-Backbone interact. energy: 1.578 local terms energy: -162.735248 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: -126.000 (S_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: -697.378508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.378508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.378508 (E_RNA) where: Base-Base interactions energy: -408.722 where: short stacking energy: -153.630 Base-Backbone interact. energy: 1.644 local terms energy: -164.300344 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: -126.000 (S_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: 206 Temperature: 0.950000 Total energy: -695.087581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.087581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.087581 (E_RNA) where: Base-Base interactions energy: -407.318 where: short stacking energy: -161.416 Base-Backbone interact. energy: 1.470 local terms energy: -163.239586 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: -126.000 (S_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: -703.398773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.398773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.398773 (E_RNA) where: Base-Base interactions energy: -412.081 where: short stacking energy: -158.024 Base-Backbone interact. energy: 1.225 local terms energy: -166.543112 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -688.847251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.847251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.847251 (E_RNA) where: Base-Base interactions energy: -401.738 where: short stacking energy: -153.636 Base-Backbone interact. energy: 1.446 local terms energy: -162.554706 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: -126.000 (S_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: 206 Temperature: 1.100000 Total energy: -697.285096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.285096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.285096 (E_RNA) where: Base-Base interactions energy: -405.938 where: short stacking energy: -157.386 Base-Backbone interact. energy: 1.361 local terms energy: -166.708399 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: -126.000 (S_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: 206 Temperature: 1.150000 Total energy: -686.648635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.648635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.648635 (E_RNA) where: Base-Base interactions energy: -393.070 where: short stacking energy: -151.073 Base-Backbone interact. energy: 1.434 local terms energy: -169.012398 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: -126.000 (S_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: -698.029984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.029984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.029984 (E_RNA) where: Base-Base interactions energy: -406.967 where: short stacking energy: -154.874 Base-Backbone interact. energy: 0.885 local terms energy: -165.947573 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -688.327185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.327185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.327185 (E_RNA) where: Base-Base interactions energy: -398.746 where: short stacking energy: -148.325 Base-Backbone interact. energy: 1.435 local terms energy: -165.016392 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: -126.000 (S_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: 206 Temperature: 1.300000 Total energy: -681.121526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.121526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.121526 (E_RNA) where: Base-Base interactions energy: -392.465 where: short stacking energy: -150.907 Base-Backbone interact. energy: 1.427 local terms energy: -164.084030 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: -126.000 (S_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: 206 Temperature: 1.350000 Total energy: -683.596179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.596179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.596179 (E_RNA) where: Base-Base interactions energy: -399.075 where: short stacking energy: -153.540 Base-Backbone interact. energy: 1.447 local terms energy: -159.967469 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -10.502 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: -126.000 (S_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: -700.859078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.859078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.859078 (E_RNA) where: Base-Base interactions energy: -409.792 where: short stacking energy: -154.159 Base-Backbone interact. energy: 1.358 local terms energy: -166.425176 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: -126.000 (S_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: -702.545474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.545474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.545474 (E_RNA) where: Base-Base interactions energy: -410.759 where: short stacking energy: -158.503 Base-Backbone interact. energy: 1.430 local terms energy: -167.215957 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -692.125955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.125955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.125955 (E_RNA) where: Base-Base interactions energy: -403.982 where: short stacking energy: -152.942 Base-Backbone interact. energy: 1.457 local terms energy: -163.600566 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: -126.000 (S_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: 207 Temperature: 1.050000 Total energy: -693.575631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.575631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.575631 (E_RNA) where: Base-Base interactions energy: -402.989 where: short stacking energy: -150.859 Base-Backbone interact. energy: 1.681 local terms energy: -166.267338 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -687.955944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.955944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.955944 (E_RNA) where: Base-Base interactions energy: -397.640 where: short stacking energy: -160.248 Base-Backbone interact. energy: 1.309 local terms energy: -165.625151 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: -126.000 (S_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: -694.362943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.362943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.362943 (E_RNA) where: Base-Base interactions energy: -407.403 where: short stacking energy: -152.414 Base-Backbone interact. energy: 1.019 local terms energy: -161.979090 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -12.025 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -687.778934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.778934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.778934 (E_RNA) where: Base-Base interactions energy: -400.877 where: short stacking energy: -149.451 Base-Backbone interact. energy: 1.384 local terms energy: -162.285901 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: -126.000 (S_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: 207 Temperature: 1.250000 Total energy: -689.744687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.744687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.744687 (E_RNA) where: Base-Base interactions energy: -402.560 where: short stacking energy: -148.463 Base-Backbone interact. energy: 1.479 local terms energy: -162.663579 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -690.209075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.209075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.209075 (E_RNA) where: Base-Base interactions energy: -399.508 where: short stacking energy: -151.202 Base-Backbone interact. energy: 1.404 local terms energy: -166.105265 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: -126.000 (S_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: 207 Temperature: 1.350000 Total energy: -683.024440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.024440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.024440 (E_RNA) where: Base-Base interactions energy: -391.875 where: short stacking energy: -155.436 Base-Backbone interact. energy: 1.959 local terms energy: -167.109194 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: -126.000 (S_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: 208 Temperature: 0.900000 Total energy: -697.066355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.066355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.066355 (E_RNA) where: Base-Base interactions energy: -405.151 where: short stacking energy: -152.477 Base-Backbone interact. energy: 1.447 local terms energy: -167.362234 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: -126.000 (S_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: 208 Temperature: 0.950000 Total energy: -699.308492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.308492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.308492 (E_RNA) where: Base-Base interactions energy: -408.943 where: short stacking energy: -158.334 Base-Backbone interact. energy: 3.010 local terms energy: -167.374815 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -691.794726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.794726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.794726 (E_RNA) where: Base-Base interactions energy: -398.956 where: short stacking energy: -150.422 Base-Backbone interact. energy: 1.406 local terms energy: -168.244603 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -696.021497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.021497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.021497 (E_RNA) where: Base-Base interactions energy: -406.726 where: short stacking energy: -157.509 Base-Backbone interact. energy: 1.397 local terms energy: -164.692884 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -683.285845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.285845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.285845 (E_RNA) where: Base-Base interactions energy: -391.649 where: short stacking energy: -154.165 Base-Backbone interact. energy: 1.430 local terms energy: -167.066905 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -689.477627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.477627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.477627 (E_RNA) where: Base-Base interactions energy: -400.410 where: short stacking energy: -148.363 Base-Backbone interact. energy: 1.994 local terms energy: -165.061896 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -691.986189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.986189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.986189 (E_RNA) where: Base-Base interactions energy: -402.514 where: short stacking energy: -154.684 Base-Backbone interact. energy: 1.429 local terms energy: -164.900617 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -683.521085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.521085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.521085 (E_RNA) where: Base-Base interactions energy: -396.023 where: short stacking energy: -151.396 Base-Backbone interact. energy: 0.942 local terms energy: -162.440128 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: -126.000 (S_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: 208 Temperature: 1.300000 Total energy: -668.782125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.782125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.782125 (E_RNA) where: Base-Base interactions energy: -381.720 where: short stacking energy: -139.201 Base-Backbone interact. energy: 1.333 local terms energy: -162.395225 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: -126.000 (S_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: 208 Temperature: 1.350000 Total energy: -677.186139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.186139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.186139 (E_RNA) where: Base-Base interactions energy: -392.300 where: short stacking energy: -147.894 Base-Backbone interact. energy: 0.884 local terms energy: -159.770701 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: -126.000 (S_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: 209 Temperature: 0.900000 Total energy: -695.567464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.567464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.567464 (E_RNA) where: Base-Base interactions energy: -406.536 where: short stacking energy: -148.194 Base-Backbone interact. energy: 1.869 local terms energy: -164.900530 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -707.559115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.559115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.559115 (E_RNA) where: Base-Base interactions energy: -414.092 where: short stacking energy: -158.116 Base-Backbone interact. energy: 1.419 local terms energy: -168.886953 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: -126.000 (S_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: 209 Temperature: 1.000000 Total energy: -691.478331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.478331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.478331 (E_RNA) where: Base-Base interactions energy: -402.677 where: short stacking energy: -155.709 Base-Backbone interact. energy: 1.437 local terms energy: -164.238474 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -686.574159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.574159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.574159 (E_RNA) where: Base-Base interactions energy: -400.282 where: short stacking energy: -153.315 Base-Backbone interact. energy: 1.466 local terms energy: -161.757350 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -693.826908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.826908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.826908 (E_RNA) where: Base-Base interactions energy: -405.204 where: short stacking energy: -152.662 Base-Backbone interact. energy: 1.413 local terms energy: -164.035214 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -692.907891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.907891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.907891 (E_RNA) where: Base-Base interactions energy: -400.540 where: short stacking energy: -155.554 Base-Backbone interact. energy: 0.742 local terms energy: -167.110129 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -686.498732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.498732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.498732 (E_RNA) where: Base-Base interactions energy: -404.439 where: short stacking energy: -150.307 Base-Backbone interact. energy: 1.453 local terms energy: -157.512295 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: -126.000 (S_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: 209 Temperature: 1.250000 Total energy: -677.969745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.969745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.969745 (E_RNA) where: Base-Base interactions energy: -392.753 where: short stacking energy: -151.932 Base-Backbone interact. energy: 1.361 local terms energy: -160.578240 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -11.325 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -673.330006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.330006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.130006 (E_RNA) where: Base-Base interactions energy: -389.587 where: short stacking energy: -146.937 Base-Backbone interact. energy: 1.421 local terms energy: -160.963873 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -673.707891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.707891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.707891 (E_RNA) where: Base-Base interactions energy: -387.088 where: short stacking energy: -148.169 Base-Backbone interact. energy: 1.434 local terms energy: -162.053986 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -706.807321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.807321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.807321 (E_RNA) where: Base-Base interactions energy: -411.249 where: short stacking energy: -158.958 Base-Backbone interact. energy: 1.434 local terms energy: -170.992058 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: -126.000 (S_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: 210 Temperature: 0.950000 Total energy: -689.802341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.802341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.802341 (E_RNA) where: Base-Base interactions energy: -400.464 where: short stacking energy: -151.834 Base-Backbone interact. energy: 1.000 local terms energy: -164.338168 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -694.565164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.565164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.565164 (E_RNA) where: Base-Base interactions energy: -404.082 where: short stacking energy: -154.557 Base-Backbone interact. energy: 1.466 local terms energy: -165.948983 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: -126.000 (S_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: 210 Temperature: 1.050000 Total energy: -695.329601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.329601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.329601 (E_RNA) where: Base-Base interactions energy: -398.678 where: short stacking energy: -155.369 Base-Backbone interact. energy: 1.684 local terms energy: -172.335973 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -689.078757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.078757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.078757 (E_RNA) where: Base-Base interactions energy: -397.797 where: short stacking energy: -154.003 Base-Backbone interact. energy: 0.895 local terms energy: -166.176657 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -11.760 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -683.685523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.685523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.685523 (E_RNA) where: Base-Base interactions energy: -392.455 where: short stacking energy: -155.133 Base-Backbone interact. energy: 1.330 local terms energy: -166.560375 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: -126.000 (S_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: 210 Temperature: 1.200000 Total energy: -686.640024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.640024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.640024 (E_RNA) where: Base-Base interactions energy: -398.325 where: short stacking energy: -159.097 Base-Backbone interact. energy: 0.870 local terms energy: -163.184379 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -682.865818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.865818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.665818 (E_RNA) where: Base-Base interactions energy: -396.806 where: short stacking energy: -152.698 Base-Backbone interact. energy: 1.431 local terms energy: -163.290532 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -675.367406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.367406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.167406 (E_RNA) where: Base-Base interactions energy: -388.747 where: short stacking energy: -151.016 Base-Backbone interact. energy: 1.374 local terms energy: -163.794134 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -669.526913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.526913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.326913 (E_RNA) where: Base-Base interactions energy: -388.610 where: short stacking energy: -153.358 Base-Backbone interact. energy: 0.976 local terms energy: -157.693180 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -12.368 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -694.628609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.628609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.628609 (E_RNA) where: Base-Base interactions energy: -406.682 where: short stacking energy: -151.514 Base-Backbone interact. energy: 2.134 local terms energy: -164.080017 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -700.338749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.338749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.338749 (E_RNA) where: Base-Base interactions energy: -404.675 where: short stacking energy: -158.614 Base-Backbone interact. energy: 0.522 local terms energy: -170.184989 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: -126.000 (S_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: 211 Temperature: 1.000000 Total energy: -697.052099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.052099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.052099 (E_RNA) where: Base-Base interactions energy: -407.899 where: short stacking energy: -156.982 Base-Backbone interact. energy: 1.504 local terms energy: -164.657957 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -695.552048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.552048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.552048 (E_RNA) where: Base-Base interactions energy: -401.878 where: short stacking energy: -156.986 Base-Backbone interact. energy: 1.450 local terms energy: -169.124409 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: -126.000 (S_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: 211 Temperature: 1.100000 Total energy: -699.130688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.130688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.130688 (E_RNA) where: Base-Base interactions energy: -405.970 where: short stacking energy: -159.151 Base-Backbone interact. energy: 1.412 local terms energy: -168.573126 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: -126.000 (S_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: 211 Temperature: 1.150000 Total energy: -691.120105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.120105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.120105 (E_RNA) where: Base-Base interactions energy: -398.717 where: short stacking energy: -156.667 Base-Backbone interact. energy: 1.332 local terms energy: -167.734816 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: -126.000 (S_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: 211 Temperature: 1.200000 Total energy: -677.335239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.335239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.335239 (E_RNA) where: Base-Base interactions energy: -392.655 where: short stacking energy: -149.644 Base-Backbone interact. energy: 1.451 local terms energy: -160.130603 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -686.241451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.241451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.241451 (E_RNA) where: Base-Base interactions energy: -397.563 where: short stacking energy: -153.729 Base-Backbone interact. energy: 1.183 local terms energy: -163.861072 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -689.441607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.441607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.441607 (E_RNA) where: Base-Base interactions energy: -406.588 where: short stacking energy: -154.916 Base-Backbone interact. energy: 0.576 local terms energy: -157.428865 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -683.429814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.429814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.029814 (E_RNA) where: Base-Base interactions energy: -403.872 where: short stacking energy: -149.476 Base-Backbone interact. energy: 1.509 local terms energy: -158.667251 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -698.763796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.763796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.763796 (E_RNA) where: Base-Base interactions energy: -404.561 where: short stacking energy: -158.264 Base-Backbone interact. energy: 1.404 local terms energy: -169.606435 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -700.374573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.374573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.374573 (E_RNA) where: Base-Base interactions energy: -408.385 where: short stacking energy: -149.066 Base-Backbone interact. energy: 1.024 local terms energy: -167.014333 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -696.536956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.536956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.536956 (E_RNA) where: Base-Base interactions energy: -402.785 where: short stacking energy: -155.720 Base-Backbone interact. energy: 1.425 local terms energy: -169.177102 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: -126.000 (S_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: 212 Temperature: 1.050000 Total energy: -696.144560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.144560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.144560 (E_RNA) where: Base-Base interactions energy: -403.111 where: short stacking energy: -152.164 Base-Backbone interact. energy: 1.314 local terms energy: -168.347547 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -695.085264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.085264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.085264 (E_RNA) where: Base-Base interactions energy: -409.746 where: short stacking energy: -153.868 Base-Backbone interact. energy: 1.400 local terms energy: -160.739578 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: -126.000 (S_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: 212 Temperature: 1.150000 Total energy: -690.834682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.834682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.834682 (E_RNA) where: Base-Base interactions energy: -397.643 where: short stacking energy: -151.215 Base-Backbone interact. energy: 1.411 local terms energy: -168.603130 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -692.169251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.169251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.169251 (E_RNA) where: Base-Base interactions energy: -400.968 where: short stacking energy: -157.207 Base-Backbone interact. energy: 1.382 local terms energy: -166.583777 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: -126.000 (S_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: 212 Temperature: 1.250000 Total energy: -686.430826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.430826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.430826 (E_RNA) where: Base-Base interactions energy: -404.154 where: short stacking energy: -155.978 Base-Backbone interact. energy: 1.427 local terms energy: -157.704524 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -7.619 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -691.035810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.035810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.035810 (E_RNA) where: Base-Base interactions energy: -403.573 where: short stacking energy: -158.478 Base-Backbone interact. energy: 0.880 local terms energy: -162.342857 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -11.119 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: -126.000 (S_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: 212 Temperature: 1.350000 Total energy: -679.256988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.256988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.056988 (E_RNA) where: Base-Base interactions energy: -391.762 where: short stacking energy: -152.460 Base-Backbone interact. energy: 1.405 local terms energy: -164.699484 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -695.304561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.304561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.304561 (E_RNA) where: Base-Base interactions energy: -404.141 where: short stacking energy: -153.434 Base-Backbone interact. energy: 1.329 local terms energy: -166.492362 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -696.878357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.878357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.878357 (E_RNA) where: Base-Base interactions energy: -405.612 where: short stacking energy: -154.890 Base-Backbone interact. energy: 1.436 local terms energy: -166.702430 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -697.618019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.618019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.618019 (E_RNA) where: Base-Base interactions energy: -401.036 where: short stacking energy: -159.820 Base-Backbone interact. energy: 1.325 local terms energy: -171.907585 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: -126.000 (S_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: 213 Temperature: 1.050000 Total energy: -686.745083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.745083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.745083 (E_RNA) where: Base-Base interactions energy: -395.732 where: short stacking energy: -155.885 Base-Backbone interact. energy: 1.571 local terms energy: -166.584293 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: -126.000 (S_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: 213 Temperature: 1.100000 Total energy: -698.848793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.848793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.848793 (E_RNA) where: Base-Base interactions energy: -406.105 where: short stacking energy: -159.897 Base-Backbone interact. energy: 1.446 local terms energy: -168.189325 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -684.990052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.990052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.990052 (E_RNA) where: Base-Base interactions energy: -405.634 where: short stacking energy: -149.512 Base-Backbone interact. energy: 3.032 local terms energy: -156.388274 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: -126.000 (S_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: 213 Temperature: 1.200000 Total energy: -675.884211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.884211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.684211 (E_RNA) where: Base-Base interactions energy: -387.182 where: short stacking energy: -153.720 Base-Backbone interact. energy: 2.024 local terms energy: -166.526479 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -692.838661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.838661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.838661 (E_RNA) where: Base-Base interactions energy: -403.652 where: short stacking energy: -157.453 Base-Backbone interact. energy: 4.171 local terms energy: -167.357293 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: -126.000 (S_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: 213 Temperature: 1.300000 Total energy: -678.742165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.742165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.742165 (E_RNA) where: Base-Base interactions energy: -391.016 where: short stacking energy: -151.857 Base-Backbone interact. energy: 1.365 local terms energy: -163.091231 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: -126.000 (S_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: 213 Temperature: 1.350000 Total energy: -683.841947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.841947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.841947 (E_RNA) where: Base-Base interactions energy: -394.186 where: short stacking energy: -147.611 Base-Backbone interact. energy: 1.247 local terms energy: -164.903560 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -692.503883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.503883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.503883 (E_RNA) where: Base-Base interactions energy: -397.059 where: short stacking energy: -150.778 Base-Backbone interact. energy: 1.475 local terms energy: -170.919565 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -693.788806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.788806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.788806 (E_RNA) where: Base-Base interactions energy: -404.382 where: short stacking energy: -152.345 Base-Backbone interact. energy: 1.285 local terms energy: -164.691778 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -692.100147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.100147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.100147 (E_RNA) where: Base-Base interactions energy: -402.769 where: short stacking energy: -158.245 Base-Backbone interact. energy: 1.944 local terms energy: -165.275046 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -690.295764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.295764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.295764 (E_RNA) where: Base-Base interactions energy: -398.250 where: short stacking energy: -151.408 Base-Backbone interact. energy: 1.069 local terms energy: -167.114698 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: -126.000 (S_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: 214 Temperature: 1.100000 Total energy: -692.518357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.518357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.518357 (E_RNA) where: Base-Base interactions energy: -404.324 where: short stacking energy: -152.079 Base-Backbone interact. energy: 1.438 local terms energy: -163.632555 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -682.936057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.936057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.936057 (E_RNA) where: Base-Base interactions energy: -394.961 where: short stacking energy: -151.910 Base-Backbone interact. energy: 1.431 local terms energy: -163.405528 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -681.040222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.040222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.040222 (E_RNA) where: Base-Base interactions energy: -392.461 where: short stacking energy: -151.616 Base-Backbone interact. energy: 1.995 local terms energy: -164.573621 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: -126.000 (S_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: 214 Temperature: 1.250000 Total energy: -681.806934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.806934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.806934 (E_RNA) where: Base-Base interactions energy: -398.201 where: short stacking energy: -155.182 Base-Backbone interact. energy: 1.593 local terms energy: -159.198851 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: -126.000 (S_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: 214 Temperature: 1.300000 Total energy: -689.111134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.111134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.111134 (E_RNA) where: Base-Base interactions energy: -400.297 where: short stacking energy: -151.278 Base-Backbone interact. energy: 1.423 local terms energy: -164.237346 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: -126.000 (S_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: 214 Temperature: 1.350000 Total energy: -674.891640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.891640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.891640 (E_RNA) where: Base-Base interactions energy: -387.872 where: short stacking energy: -144.775 Base-Backbone interact. energy: 1.389 local terms energy: -162.408121 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -42.252 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -696.538375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.538375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.538375 (E_RNA) where: Base-Base interactions energy: -401.232 where: short stacking energy: -156.783 Base-Backbone interact. energy: 1.403 local terms energy: -170.709124 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -699.985396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.985396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.985396 (E_RNA) where: Base-Base interactions energy: -406.396 where: short stacking energy: -159.815 Base-Backbone interact. energy: -0.749 local terms energy: -166.840653 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -695.910463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.910463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.910463 (E_RNA) where: Base-Base interactions energy: -403.843 where: short stacking energy: -158.529 Base-Backbone interact. energy: 1.311 local terms energy: -167.378518 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -692.566278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.566278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.566278 (E_RNA) where: Base-Base interactions energy: -397.517 where: short stacking energy: -153.832 Base-Backbone interact. energy: 0.867 local terms energy: -169.915947 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: -126.000 (S_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: -697.431206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.431206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.431206 (E_RNA) where: Base-Base interactions energy: -407.107 where: short stacking energy: -156.721 Base-Backbone interact. energy: 1.429 local terms energy: -165.753050 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: -126.000 (S_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: 215 Temperature: 1.150000 Total energy: -678.006272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.006272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.006272 (E_RNA) where: Base-Base interactions energy: -394.583 where: short stacking energy: -149.165 Base-Backbone interact. energy: 0.273 local terms energy: -157.696118 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -678.892566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.892566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.892566 (E_RNA) where: Base-Base interactions energy: -388.776 where: short stacking energy: -152.316 Base-Backbone interact. energy: 1.342 local terms energy: -165.458254 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: -126.000 (S_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: 215 Temperature: 1.250000 Total energy: -687.006219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.006219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.006219 (E_RNA) where: Base-Base interactions energy: -394.522 where: short stacking energy: -152.760 Base-Backbone interact. energy: 1.064 local terms energy: -167.548280 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -694.754621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.754621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.754621 (E_RNA) where: Base-Base interactions energy: -401.200 where: short stacking energy: -159.154 Base-Backbone interact. energy: 1.479 local terms energy: -169.033645 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -12.457 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: -126.000 (S_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: 215 Temperature: 1.350000 Total energy: -674.994159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.994159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.994159 (E_RNA) where: Base-Base interactions energy: -388.373 where: short stacking energy: -149.299 Base-Backbone interact. energy: 1.327 local terms energy: -161.948083 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -703.933083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.933083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.933083 (E_RNA) where: Base-Base interactions energy: -405.978 where: short stacking energy: -160.484 Base-Backbone interact. energy: 1.183 local terms energy: -173.138336 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -699.430725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.430725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.430725 (E_RNA) where: Base-Base interactions energy: -407.512 where: short stacking energy: -159.611 Base-Backbone interact. energy: 1.598 local terms energy: -167.516527 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -700.389049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.389049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.389049 (E_RNA) where: Base-Base interactions energy: -408.382 where: short stacking energy: -157.171 Base-Backbone interact. energy: 1.289 local terms energy: -167.295983 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -691.899774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.899774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.899774 (E_RNA) where: Base-Base interactions energy: -402.342 where: short stacking energy: -155.548 Base-Backbone interact. energy: 1.403 local terms energy: -164.960276 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: -126.000 (S_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: 216 Temperature: 1.100000 Total energy: -680.546896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.546896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.546896 (E_RNA) where: Base-Base interactions energy: -394.909 where: short stacking energy: -146.362 Base-Backbone interact. energy: 1.413 local terms energy: -161.051194 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -10.613 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -699.803967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.803967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.803967 (E_RNA) where: Base-Base interactions energy: -402.924 where: short stacking energy: -158.133 Base-Backbone interact. energy: 1.246 local terms energy: -172.125938 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: -126.000 (S_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: 216 Temperature: 1.200000 Total energy: -693.356244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.356244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.356244 (E_RNA) where: Base-Base interactions energy: -401.716 where: short stacking energy: -156.542 Base-Backbone interact. energy: 1.655 local terms energy: -167.295092 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -673.250987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.250987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.250987 (E_RNA) where: Base-Base interactions energy: -387.348 where: short stacking energy: -145.892 Base-Backbone interact. energy: 2.171 local terms energy: -162.073276 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -689.930693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.930693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.930693 (E_RNA) where: Base-Base interactions energy: -400.108 where: short stacking energy: -156.967 Base-Backbone interact. energy: 1.400 local terms energy: -165.222824 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: -126.000 (S_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: 216 Temperature: 1.350000 Total energy: -682.443024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.443024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.443024 (E_RNA) where: Base-Base interactions energy: -394.849 where: short stacking energy: -150.989 Base-Backbone interact. energy: 1.391 local terms energy: -162.984990 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -700.491572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.491572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.491572 (E_RNA) where: Base-Base interactions energy: -402.363 where: short stacking energy: -161.145 Base-Backbone interact. energy: 1.045 local terms energy: -173.172961 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: -126.000 (S_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: 217 Temperature: 0.950000 Total energy: -698.537290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.537290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.537290 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -156.280 Base-Backbone interact. energy: 1.430 local terms energy: -162.967499 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -689.393701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.393701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.393701 (E_RNA) where: Base-Base interactions energy: -398.172 where: short stacking energy: -144.954 Base-Backbone interact. energy: 1.429 local terms energy: -166.650152 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: -126.000 (S_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: -702.147025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.147025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.147025 (E_RNA) where: Base-Base interactions energy: -408.840 where: short stacking energy: -157.276 Base-Backbone interact. energy: 0.827 local terms energy: -168.134604 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -695.537357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.537357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.537357 (E_RNA) where: Base-Base interactions energy: -404.599 where: short stacking energy: -145.811 Base-Backbone interact. energy: 1.275 local terms energy: -166.212790 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -698.732277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.732277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.532277 (E_RNA) where: Base-Base interactions energy: -409.269 where: short stacking energy: -157.730 Base-Backbone interact. energy: 2.597 local terms energy: -167.860591 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -692.658147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.658147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.658147 (E_RNA) where: Base-Base interactions energy: -397.923 where: short stacking energy: -152.270 Base-Backbone interact. energy: 1.403 local terms energy: -170.137987 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -688.451183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.451183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.451183 (E_RNA) where: Base-Base interactions energy: -394.629 where: short stacking energy: -152.687 Base-Backbone interact. energy: 0.574 local terms energy: -168.395867 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -683.784714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.784714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.784714 (E_RNA) where: Base-Base interactions energy: -392.417 where: short stacking energy: -154.375 Base-Backbone interact. energy: 1.446 local terms energy: -166.813555 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: -126.000 (S_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: 217 Temperature: 1.350000 Total energy: -687.790265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.790265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.190265 (E_RNA) where: Base-Base interactions energy: -405.214 where: short stacking energy: -155.978 Base-Backbone interact. energy: 1.442 local terms energy: -163.418597 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -703.032085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.032085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.032085 (E_RNA) where: Base-Base interactions energy: -414.574 where: short stacking energy: -157.959 Base-Backbone interact. energy: 1.420 local terms energy: -163.878113 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -695.341838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.341838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.341838 (E_RNA) where: Base-Base interactions energy: -402.137 where: short stacking energy: -158.563 Base-Backbone interact. energy: 1.573 local terms energy: -168.777670 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -700.659836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.659836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.659836 (E_RNA) where: Base-Base interactions energy: -407.019 where: short stacking energy: -158.637 Base-Backbone interact. energy: 1.440 local terms energy: -169.081345 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: -126.000 (S_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: 218 Temperature: 1.050000 Total energy: -696.520290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.520290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.520290 (E_RNA) where: Base-Base interactions energy: -402.532 where: short stacking energy: -150.590 Base-Backbone interact. energy: 1.430 local terms energy: -169.418635 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -687.573433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.573433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.573433 (E_RNA) where: Base-Base interactions energy: -397.304 where: short stacking energy: -150.224 Base-Backbone interact. energy: 1.415 local terms energy: -165.683716 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: -126.000 (S_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: 218 Temperature: 1.150000 Total energy: -691.152421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.152421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.152421 (E_RNA) where: Base-Base interactions energy: -399.238 where: short stacking energy: -159.420 Base-Backbone interact. energy: 1.456 local terms energy: -167.370563 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -693.196175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.196175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.196175 (E_RNA) where: Base-Base interactions energy: -398.264 where: short stacking energy: -155.952 Base-Backbone interact. energy: 1.316 local terms energy: -170.248718 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -684.664283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.664283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.664283 (E_RNA) where: Base-Base interactions energy: -393.301 where: short stacking energy: -153.495 Base-Backbone interact. energy: 1.337 local terms energy: -166.700208 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -679.342392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.342392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.342392 (E_RNA) where: Base-Base interactions energy: -392.929 where: short stacking energy: -154.361 Base-Backbone interact. energy: 0.498 local terms energy: -160.911111 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: -126.000 (S_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: -674.351581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.351581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.351581 (E_RNA) where: Base-Base interactions energy: -387.102 where: short stacking energy: -146.918 Base-Backbone interact. energy: 1.076 local terms energy: -162.325875 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: -126.000 (S_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: 219 Temperature: 0.900000 Total energy: -708.338769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.338769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.338769 (E_RNA) where: Base-Base interactions energy: -413.507 where: short stacking energy: -158.021 Base-Backbone interact. energy: -0.220 local terms energy: -168.611407 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -693.297271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.297271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.297271 (E_RNA) where: Base-Base interactions energy: -400.446 where: short stacking energy: -149.542 Base-Backbone interact. energy: 1.351 local terms energy: -168.202725 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -692.157491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.157491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.157491 (E_RNA) where: Base-Base interactions energy: -406.647 where: short stacking energy: -151.548 Base-Backbone interact. energy: 2.679 local terms energy: -162.189345 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -687.924424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.924424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.924424 (E_RNA) where: Base-Base interactions energy: -393.076 where: short stacking energy: -149.102 Base-Backbone interact. energy: 1.097 local terms energy: -169.945564 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: -126.000 (S_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: 219 Temperature: 1.100000 Total energy: -695.551999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.551999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.351999 (E_RNA) where: Base-Base interactions energy: -409.469 where: short stacking energy: -150.807 Base-Backbone interact. energy: 1.409 local terms energy: -163.291455 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -694.104511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.104511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.104511 (E_RNA) where: Base-Base interactions energy: -397.405 where: short stacking energy: -153.633 Base-Backbone interact. energy: 1.282 local terms energy: -171.981406 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: -126.000 (S_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: 219 Temperature: 1.200000 Total energy: -686.038374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.038374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.038374 (E_RNA) where: Base-Base interactions energy: -400.083 where: short stacking energy: -153.847 Base-Backbone interact. energy: 1.415 local terms energy: -161.370139 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -7.581 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -691.385723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.385723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.385723 (E_RNA) where: Base-Base interactions energy: -399.515 where: short stacking energy: -151.458 Base-Backbone interact. energy: 1.032 local terms energy: -166.903282 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -674.050357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.050357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.650357 (E_RNA) where: Base-Base interactions energy: -388.109 where: short stacking energy: -146.606 Base-Backbone interact. energy: 1.410 local terms energy: -164.951855 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -678.923657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.923657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.923657 (E_RNA) where: Base-Base interactions energy: -390.134 where: short stacking energy: -146.293 Base-Backbone interact. energy: 1.339 local terms energy: -164.128081 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -703.125540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.125540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.125540 (E_RNA) where: Base-Base interactions energy: -410.528 where: short stacking energy: -154.490 Base-Backbone interact. energy: 1.491 local terms energy: -168.088476 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: -126.000 (S_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: 220 Temperature: 0.950000 Total energy: -701.415571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.415571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.415571 (E_RNA) where: Base-Base interactions energy: -406.214 where: short stacking energy: -158.193 Base-Backbone interact. energy: 1.071 local terms energy: -170.272970 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -691.175478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.175478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.175478 (E_RNA) where: Base-Base interactions energy: -404.409 where: short stacking energy: -160.166 Base-Backbone interact. energy: 1.653 local terms energy: -162.419558 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: -126.000 (S_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: 220 Temperature: 1.050000 Total energy: -700.524737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.524737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.524737 (E_RNA) where: Base-Base interactions energy: -411.390 where: short stacking energy: -153.224 Base-Backbone interact. energy: 1.421 local terms energy: -164.555458 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -688.475768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.475768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.475768 (E_RNA) where: Base-Base interactions energy: -403.486 where: short stacking energy: -153.109 Base-Backbone interact. energy: 2.066 local terms energy: -161.055782 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: -126.000 (S_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: 220 Temperature: 1.150000 Total energy: -694.231331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.231331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.231331 (E_RNA) where: Base-Base interactions energy: -397.729 where: short stacking energy: -156.337 Base-Backbone interact. energy: 1.115 local terms energy: -171.616688 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -687.627763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.627763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.627763 (E_RNA) where: Base-Base interactions energy: -398.013 where: short stacking energy: -152.987 Base-Backbone interact. energy: 1.407 local terms energy: -165.021279 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: -126.000 (S_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: 220 Temperature: 1.250000 Total energy: -681.614913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.614913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.614913 (E_RNA) where: Base-Base interactions energy: -392.411 where: short stacking energy: -146.560 Base-Backbone interact. energy: 2.224 local terms energy: -165.427833 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -672.136626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.136626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.136626 (E_RNA) where: Base-Base interactions energy: -387.884 where: short stacking energy: -147.534 Base-Backbone interact. energy: 2.412 local terms energy: -160.665287 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: -126.000 (S_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: 220 Temperature: 1.350000 Total energy: -674.699729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.699729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.699729 (E_RNA) where: Base-Base interactions energy: -390.090 where: short stacking energy: -150.822 Base-Backbone interact. energy: 1.416 local terms energy: -160.025783 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -706.867601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.867601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.867601 (E_RNA) where: Base-Base interactions energy: -413.802 where: short stacking energy: -151.614 Base-Backbone interact. energy: 1.409 local terms energy: -168.474114 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: -126.000 (S_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: 221 Temperature: 0.950000 Total energy: -700.438044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.438044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.438044 (E_RNA) where: Base-Base interactions energy: -409.516 where: short stacking energy: -158.616 Base-Backbone interact. energy: 1.443 local terms energy: -166.364830 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: -126.000 (S_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: 221 Temperature: 1.000000 Total energy: -703.167607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.167607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.167607 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -157.195 Base-Backbone interact. energy: 1.490 local terms energy: -162.953199 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -694.691266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.691266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.691266 (E_RNA) where: Base-Base interactions energy: -404.733 where: short stacking energy: -154.687 Base-Backbone interact. energy: 1.777 local terms energy: -165.735351 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -698.815377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.815377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.815377 (E_RNA) where: Base-Base interactions energy: -411.239 where: short stacking energy: -153.874 Base-Backbone interact. energy: 1.365 local terms energy: -162.941066 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -692.723111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.723111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.723111 (E_RNA) where: Base-Base interactions energy: -400.684 where: short stacking energy: -155.595 Base-Backbone interact. energy: 1.432 local terms energy: -167.471150 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -690.545943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.545943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.545943 (E_RNA) where: Base-Base interactions energy: -401.265 where: short stacking energy: -156.511 Base-Backbone interact. energy: 3.844 local terms energy: -167.125842 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -670.861492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.861492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.861492 (E_RNA) where: Base-Base interactions energy: -386.790 where: short stacking energy: -149.009 Base-Backbone interact. energy: 0.332 local terms energy: -158.402769 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -676.015603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.015603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.015603 (E_RNA) where: Base-Base interactions energy: -390.618 where: short stacking energy: -142.309 Base-Backbone interact. energy: 1.342 local terms energy: -160.738858 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -37.826 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: -126.000 (S_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: 221 Temperature: 1.350000 Total energy: -683.549007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.549007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.549007 (E_RNA) where: Base-Base interactions energy: -399.425 where: short stacking energy: -143.719 Base-Backbone interact. energy: 1.380 local terms energy: -159.504594 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -10.919 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -711.115433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.115433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.115433 (E_RNA) where: Base-Base interactions energy: -419.681 where: short stacking energy: -153.566 Base-Backbone interact. energy: 1.404 local terms energy: -166.838481 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: -126.000 (S_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: 222 Temperature: 0.950000 Total energy: -705.593590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.593590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.593590 (E_RNA) where: Base-Base interactions energy: -412.327 where: short stacking energy: -157.469 Base-Backbone interact. energy: 1.432 local terms energy: -168.698557 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -699.226039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.226039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.226039 (E_RNA) where: Base-Base interactions energy: -407.263 where: short stacking energy: -150.253 Base-Backbone interact. energy: 0.516 local terms energy: -166.479152 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -698.715789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.715789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.715789 (E_RNA) where: Base-Base interactions energy: -408.227 where: short stacking energy: -156.530 Base-Backbone interact. energy: 2.415 local terms energy: -166.904091 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: -126.000 (S_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: 222 Temperature: 1.100000 Total energy: -693.511283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.511283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.311283 (E_RNA) where: Base-Base interactions energy: -402.906 where: short stacking energy: -158.878 Base-Backbone interact. energy: 2.362 local terms energy: -168.767844 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -696.277326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.277326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.277326 (E_RNA) where: Base-Base interactions energy: -403.340 where: short stacking energy: -155.350 Base-Backbone interact. energy: 1.083 local terms energy: -168.020493 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -684.677509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.677509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.677509 (E_RNA) where: Base-Base interactions energy: -399.974 where: short stacking energy: -149.852 Base-Backbone interact. energy: 1.438 local terms energy: -160.141207 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -679.706013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.706013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.706013 (E_RNA) where: Base-Base interactions energy: -397.183 where: short stacking energy: -154.094 Base-Backbone interact. energy: 3.808 local terms energy: -160.331062 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -679.215314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.215314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.015314 (E_RNA) where: Base-Base interactions energy: -396.565 where: short stacking energy: -149.666 Base-Backbone interact. energy: 1.383 local terms energy: -159.833348 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -678.101810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.101810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.101810 (E_RNA) where: Base-Base interactions energy: -389.336 where: short stacking energy: -148.147 Base-Backbone interact. energy: 1.465 local terms energy: -164.230714 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -12.678 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -712.567582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.567582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.567582 (E_RNA) where: Base-Base interactions energy: -418.216 where: short stacking energy: -155.252 Base-Backbone interact. energy: 1.761 local terms energy: -170.112378 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: -126.000 (S_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: 223 Temperature: 0.950000 Total energy: -708.122477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.122477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.122477 (E_RNA) where: Base-Base interactions energy: -413.466 where: short stacking energy: -159.376 Base-Backbone interact. energy: 0.935 local terms energy: -169.591737 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: -126.000 (S_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: 223 Temperature: 1.000000 Total energy: -693.979080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.979080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.979080 (E_RNA) where: Base-Base interactions energy: -408.405 where: short stacking energy: -159.759 Base-Backbone interact. energy: 3.036 local terms energy: -162.610560 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: -126.000 (S_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: 223 Temperature: 1.050000 Total energy: -688.105990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.105990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.105990 (E_RNA) where: Base-Base interactions energy: -398.947 where: short stacking energy: -152.570 Base-Backbone interact. energy: 1.323 local terms energy: -164.482563 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -692.330724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.330724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.330724 (E_RNA) where: Base-Base interactions energy: -398.324 where: short stacking energy: -153.758 Base-Backbone interact. energy: 0.582 local terms energy: -168.588812 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -677.724426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.724426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.724426 (E_RNA) where: Base-Base interactions energy: -392.483 where: short stacking energy: -140.921 Base-Backbone interact. energy: 0.941 local terms energy: -160.182514 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -690.843362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.843362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.843362 (E_RNA) where: Base-Base interactions energy: -399.964 where: short stacking energy: -154.079 Base-Backbone interact. energy: 2.310 local terms energy: -167.188917 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: -126.000 (S_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: 223 Temperature: 1.250000 Total energy: -681.816365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.816365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.816365 (E_RNA) where: Base-Base interactions energy: -395.393 where: short stacking energy: -156.575 Base-Backbone interact. energy: 1.407 local terms energy: -161.830422 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -683.596632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.596632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.596632 (E_RNA) where: Base-Base interactions energy: -395.340 where: short stacking energy: -153.475 Base-Backbone interact. energy: 1.447 local terms energy: -163.704252 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -11.715 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: -126.000 (S_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: 223 Temperature: 1.350000 Total energy: -689.470820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.470820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.270820 (E_RNA) where: Base-Base interactions energy: -400.092 where: short stacking energy: -158.718 Base-Backbone interact. energy: 1.167 local terms energy: -166.345128 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -707.362728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.362728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.362728 (E_RNA) where: Base-Base interactions energy: -409.929 where: short stacking energy: -158.597 Base-Backbone interact. energy: 0.781 local terms energy: -172.215460 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -702.446457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.446457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.446457 (E_RNA) where: Base-Base interactions energy: -405.870 where: short stacking energy: -160.598 Base-Backbone interact. energy: 0.045 local terms energy: -170.622159 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: -126.000 (S_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: 224 Temperature: 1.000000 Total energy: -694.655993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.655993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.655993 (E_RNA) where: Base-Base interactions energy: -403.569 where: short stacking energy: -156.295 Base-Backbone interact. energy: 1.407 local terms energy: -166.493368 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -697.146595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.146595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.146595 (E_RNA) where: Base-Base interactions energy: -404.827 where: short stacking energy: -157.361 Base-Backbone interact. energy: 0.384 local terms energy: -166.702822 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: -126.000 (S_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: 224 Temperature: 1.100000 Total energy: -697.028400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.028400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.028400 (E_RNA) where: Base-Base interactions energy: -401.491 where: short stacking energy: -156.921 Base-Backbone interact. energy: 1.423 local terms energy: -170.960055 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: -126.000 (S_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: 224 Temperature: 1.150000 Total energy: -685.581112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.581112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.581112 (E_RNA) where: Base-Base interactions energy: -394.211 where: short stacking energy: -156.465 Base-Backbone interact. energy: 1.430 local terms energy: -166.799587 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: -126.000 (S_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: 224 Temperature: 1.200000 Total energy: -697.390628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.390628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.390628 (E_RNA) where: Base-Base interactions energy: -409.336 where: short stacking energy: -151.878 Base-Backbone interact. energy: 1.255 local terms energy: -163.309597 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: -126.000 (S_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: 224 Temperature: 1.250000 Total energy: -678.438999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.438999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.438999 (E_RNA) where: Base-Base interactions energy: -395.309 where: short stacking energy: -147.800 Base-Backbone interact. energy: 2.834 local terms energy: -159.964525 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -695.719459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.719459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.719459 (E_RNA) where: Base-Base interactions energy: -401.933 where: short stacking energy: -161.352 Base-Backbone interact. energy: 1.412 local terms energy: -169.198303 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -683.762419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.762419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.762419 (E_RNA) where: Base-Base interactions energy: -397.764 where: short stacking energy: -156.809 Base-Backbone interact. energy: 1.421 local terms energy: -161.418716 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -702.378488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.378488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.378488 (E_RNA) where: Base-Base interactions energy: -409.179 where: short stacking energy: -157.859 Base-Backbone interact. energy: 1.433 local terms energy: -168.632979 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: -126.000 (S_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: 225 Temperature: 0.950000 Total energy: -695.209550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.209550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.209550 (E_RNA) where: Base-Base interactions energy: -405.540 where: short stacking energy: -151.480 Base-Backbone interact. energy: 1.399 local terms energy: -165.068594 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -701.709236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.709236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.709236 (E_RNA) where: Base-Base interactions energy: -410.648 where: short stacking energy: -161.896 Base-Backbone interact. energy: 1.740 local terms energy: -166.801863 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: -126.000 (S_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: 225 Temperature: 1.050000 Total energy: -694.180731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.180731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.180731 (E_RNA) where: Base-Base interactions energy: -402.336 where: short stacking energy: -159.945 Base-Backbone interact. energy: 0.700 local terms energy: -166.544985 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -12.442 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -694.660658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.660658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.660658 (E_RNA) where: Base-Base interactions energy: -406.505 where: short stacking energy: -158.064 Base-Backbone interact. energy: 1.473 local terms energy: -163.628762 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -685.932071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.932071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.932071 (E_RNA) where: Base-Base interactions energy: -397.585 where: short stacking energy: -146.829 Base-Backbone interact. energy: 1.376 local terms energy: -163.723595 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: -126.000 (S_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: 225 Temperature: 1.200000 Total energy: -692.391437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.391437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.391437 (E_RNA) where: Base-Base interactions energy: -405.695 where: short stacking energy: -150.320 Base-Backbone interact. energy: 3.614 local terms energy: -164.310605 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -691.866213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.866213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.866213 (E_RNA) where: Base-Base interactions energy: -405.729 where: short stacking energy: -153.105 Base-Backbone interact. energy: 1.081 local terms energy: -161.217903 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -675.703152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.703152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.703152 (E_RNA) where: Base-Base interactions energy: -387.412 where: short stacking energy: -143.038 Base-Backbone interact. energy: 1.442 local terms energy: -163.733586 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -676.941671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.941671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.941671 (E_RNA) where: Base-Base interactions energy: -388.654 where: short stacking energy: -148.823 Base-Backbone interact. energy: 1.410 local terms energy: -163.697682 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -10.581 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: -126.000 (S_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: 226 Temperature: 0.900000 Total energy: -695.023589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.023589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.023589 (E_RNA) where: Base-Base interactions energy: -402.576 where: short stacking energy: -157.157 Base-Backbone interact. energy: 1.369 local terms energy: -167.816772 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: -126.000 (S_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: 226 Temperature: 0.950000 Total energy: -699.196930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.196930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.196930 (E_RNA) where: Base-Base interactions energy: -408.924 where: short stacking energy: -160.045 Base-Backbone interact. energy: 2.278 local terms energy: -166.551072 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -694.844261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.844261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.844261 (E_RNA) where: Base-Base interactions energy: -399.009 where: short stacking energy: -159.071 Base-Backbone interact. energy: 1.400 local terms energy: -171.235216 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -690.914212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.914212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.914212 (E_RNA) where: Base-Base interactions energy: -402.513 where: short stacking energy: -149.013 Base-Backbone interact. energy: 1.343 local terms energy: -163.744866 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -692.253979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.253979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.253979 (E_RNA) where: Base-Base interactions energy: -407.121 where: short stacking energy: -152.145 Base-Backbone interact. energy: 1.449 local terms energy: -160.581637 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -691.231428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.231428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.031428 (E_RNA) where: Base-Base interactions energy: -404.302 where: short stacking energy: -156.289 Base-Backbone interact. energy: 1.272 local terms energy: -164.001456 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -685.568896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.568896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.568896 (E_RNA) where: Base-Base interactions energy: -400.230 where: short stacking energy: -146.974 Base-Backbone interact. energy: 1.409 local terms energy: -160.747921 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -11.932 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -689.702326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.702326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.702326 (E_RNA) where: Base-Base interactions energy: -402.170 where: short stacking energy: -148.870 Base-Backbone interact. energy: 1.079 local terms energy: -162.610855 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -683.851495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.851495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.851495 (E_RNA) where: Base-Base interactions energy: -402.435 where: short stacking energy: -150.595 Base-Backbone interact. energy: 1.320 local terms energy: -156.736906 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -686.379607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.379607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.379607 (E_RNA) where: Base-Base interactions energy: -392.186 where: short stacking energy: -151.333 Base-Backbone interact. energy: 0.794 local terms energy: -168.988078 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: -126.000 (S_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: 227 Temperature: 0.900000 Total energy: -696.045255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.045255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.045255 (E_RNA) where: Base-Base interactions energy: -400.607 where: short stacking energy: -157.621 Base-Backbone interact. energy: 1.258 local terms energy: -170.695848 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: -126.000 (S_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: 227 Temperature: 0.950000 Total energy: -703.752694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.752694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.752694 (E_RNA) where: Base-Base interactions energy: -415.213 where: short stacking energy: -153.492 Base-Backbone interact. energy: 1.398 local terms energy: -163.937910 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -695.291138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.291138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.291138 (E_RNA) where: Base-Base interactions energy: -402.002 where: short stacking energy: -157.738 Base-Backbone interact. energy: 1.405 local terms energy: -168.693734 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: -126.000 (S_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: 227 Temperature: 1.050000 Total energy: -691.566298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.566298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.566298 (E_RNA) where: Base-Base interactions energy: -402.261 where: short stacking energy: -152.186 Base-Backbone interact. energy: 1.788 local terms energy: -165.093303 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -11.442 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: -126.000 (S_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: -686.327565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.327565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.327565 (E_RNA) where: Base-Base interactions energy: -394.836 where: short stacking energy: -146.308 Base-Backbone interact. energy: 2.445 local terms energy: -167.936912 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: -126.000 (S_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: 227 Temperature: 1.150000 Total energy: -693.638923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.638923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.638923 (E_RNA) where: Base-Base interactions energy: -396.837 where: short stacking energy: -155.972 Base-Backbone interact. energy: 0.778 local terms energy: -171.580249 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -689.031863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.031863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.831863 (E_RNA) where: Base-Base interactions energy: -400.033 where: short stacking energy: -158.894 Base-Backbone interact. energy: 1.360 local terms energy: -166.159761 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -695.903323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.903323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.903323 (E_RNA) where: Base-Base interactions energy: -402.494 where: short stacking energy: -155.965 Base-Backbone interact. energy: 1.324 local terms energy: -168.733791 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -678.862043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.862043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.862043 (E_RNA) where: Base-Base interactions energy: -395.184 where: short stacking energy: -147.415 Base-Backbone interact. energy: 1.290 local terms energy: -158.967833 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -678.322772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.322772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.122772 (E_RNA) where: Base-Base interactions energy: -395.651 where: short stacking energy: -154.243 Base-Backbone interact. energy: 2.133 local terms energy: -160.604647 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -703.034366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.034366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.034366 (E_RNA) where: Base-Base interactions energy: -408.591 where: short stacking energy: -160.697 Base-Backbone interact. energy: 1.448 local terms energy: -169.891843 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -689.052717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.052717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.052717 (E_RNA) where: Base-Base interactions energy: -393.526 where: short stacking energy: -143.085 Base-Backbone interact. energy: 0.220 local terms energy: -169.746345 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -693.289838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.289838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.289838 (E_RNA) where: Base-Base interactions energy: -401.341 where: short stacking energy: -154.512 Base-Backbone interact. energy: 0.566 local terms energy: -166.515078 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -696.708684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.708684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.708684 (E_RNA) where: Base-Base interactions energy: -403.457 where: short stacking energy: -156.286 Base-Backbone interact. energy: 1.440 local terms energy: -168.691739 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -706.165832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.165832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.165832 (E_RNA) where: Base-Base interactions energy: -414.455 where: short stacking energy: -158.602 Base-Backbone interact. energy: 0.805 local terms energy: -166.515878 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: -126.000 (S_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: -694.869970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.869970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.869970 (E_RNA) where: Base-Base interactions energy: -398.132 where: short stacking energy: -155.825 Base-Backbone interact. energy: 0.976 local terms energy: -171.714407 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -695.461985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.461985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.461985 (E_RNA) where: Base-Base interactions energy: -404.117 where: short stacking energy: -159.010 Base-Backbone interact. energy: 1.408 local terms energy: -166.753371 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -678.439844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.439844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.439844 (E_RNA) where: Base-Base interactions energy: -391.076 where: short stacking energy: -148.952 Base-Backbone interact. energy: 1.400 local terms energy: -162.763700 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -679.419484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.419484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.419484 (E_RNA) where: Base-Base interactions energy: -391.440 where: short stacking energy: -156.178 Base-Backbone interact. energy: 1.420 local terms energy: -163.398650 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: -126.000 (S_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: 228 Temperature: 1.350000 Total energy: -684.900244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.900244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.900244 (E_RNA) where: Base-Base interactions energy: -396.873 where: short stacking energy: -148.783 Base-Backbone interact. energy: 1.917 local terms energy: -163.944890 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: -126.000 (S_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: 229 Temperature: 0.900000 Total energy: -702.392792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.392792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.392792 (E_RNA) where: Base-Base interactions energy: -404.954 where: short stacking energy: -157.866 Base-Backbone interact. energy: 1.466 local terms energy: -172.904553 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -696.639670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.639670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.639670 (E_RNA) where: Base-Base interactions energy: -403.481 where: short stacking energy: -157.875 Base-Backbone interact. energy: 1.460 local terms energy: -168.619139 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -695.625665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.625665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.625665 (E_RNA) where: Base-Base interactions energy: -403.736 where: short stacking energy: -152.459 Base-Backbone interact. energy: 1.120 local terms energy: -167.009826 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -702.476321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.476321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.476321 (E_RNA) where: Base-Base interactions energy: -408.728 where: short stacking energy: -159.652 Base-Backbone interact. energy: 0.851 local terms energy: -168.598613 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -694.338782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.338782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.338782 (E_RNA) where: Base-Base interactions energy: -401.294 where: short stacking energy: -156.619 Base-Backbone interact. energy: 1.055 local terms energy: -168.099679 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: -126.000 (S_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: 229 Temperature: 1.150000 Total energy: -694.706506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.706506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.506506 (E_RNA) where: Base-Base interactions energy: -400.571 where: short stacking energy: -156.659 Base-Backbone interact. energy: 1.398 local terms energy: -171.332750 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -698.510579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.510579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.510579 (E_RNA) where: Base-Base interactions energy: -403.264 where: short stacking energy: -157.408 Base-Backbone interact. energy: 0.356 local terms energy: -169.603295 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -672.373791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.373791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.373791 (E_RNA) where: Base-Base interactions energy: -386.488 where: short stacking energy: -147.672 Base-Backbone interact. energy: 1.409 local terms energy: -161.294699 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -677.812821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.812821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.812821 (E_RNA) where: Base-Base interactions energy: -397.311 where: short stacking energy: -150.745 Base-Backbone interact. energy: 1.998 local terms energy: -156.500084 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: -126.000 (S_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: 229 Temperature: 1.350000 Total energy: -687.625763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.625763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.425763 (E_RNA) where: Base-Base interactions energy: -401.708 where: short stacking energy: -140.561 Base-Backbone interact. energy: 0.509 local terms energy: -162.227076 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -701.082779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.082779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.082779 (E_RNA) where: Base-Base interactions energy: -404.655 where: short stacking energy: -155.838 Base-Backbone interact. energy: -1.351 local terms energy: -169.076352 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: -126.000 (S_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: 230 Temperature: 0.950000 Total energy: -697.028504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.028504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.028504 (E_RNA) where: Base-Base interactions energy: -403.947 where: short stacking energy: -157.035 Base-Backbone interact. energy: 0.423 local terms energy: -167.504808 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -703.686334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.686334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.686334 (E_RNA) where: Base-Base interactions energy: -406.188 where: short stacking energy: -159.192 Base-Backbone interact. energy: 0.415 local terms energy: -171.912698 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: -126.000 (S_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: 230 Temperature: 1.050000 Total energy: -700.164504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.164504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.164504 (E_RNA) where: Base-Base interactions energy: -403.712 where: short stacking energy: -157.672 Base-Backbone interact. energy: 1.450 local terms energy: -171.902588 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -689.903445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.903445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.903445 (E_RNA) where: Base-Base interactions energy: -400.536 where: short stacking energy: -154.460 Base-Backbone interact. energy: 1.432 local terms energy: -164.799119 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: -126.000 (S_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: -679.446997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.446997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.246997 (E_RNA) where: Base-Base interactions energy: -389.356 where: short stacking energy: -145.535 Base-Backbone interact. energy: 1.091 local terms energy: -166.981505 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -678.726830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.726830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.726830 (E_RNA) where: Base-Base interactions energy: -392.233 where: short stacking energy: -151.878 Base-Backbone interact. energy: 1.339 local terms energy: -161.833113 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: -126.000 (S_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: -681.587190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.587190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.387190 (E_RNA) where: Base-Base interactions energy: -395.043 where: short stacking energy: -148.509 Base-Backbone interact. energy: 1.437 local terms energy: -163.781304 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -688.476053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.476053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.476053 (E_RNA) where: Base-Base interactions energy: -396.246 where: short stacking energy: -157.504 Base-Backbone interact. energy: 1.434 local terms energy: -167.664139 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -675.006486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.006486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.006486 (E_RNA) where: Base-Base interactions energy: -387.677 where: short stacking energy: -142.585 Base-Backbone interact. energy: 1.414 local terms energy: -162.744030 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -700.008896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.008896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.008896 (E_RNA) where: Base-Base interactions energy: -408.883 where: short stacking energy: -158.447 Base-Backbone interact. energy: 0.379 local terms energy: -165.504607 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -705.564732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.564732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.564732 (E_RNA) where: Base-Base interactions energy: -407.954 where: short stacking energy: -158.581 Base-Backbone interact. energy: 0.087 local terms energy: -171.697874 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -699.384689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.384689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.384689 (E_RNA) where: Base-Base interactions energy: -404.817 where: short stacking energy: -157.133 Base-Backbone interact. energy: 1.463 local terms energy: -170.031309 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -683.089356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.089356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.089356 (E_RNA) where: Base-Base interactions energy: -393.518 where: short stacking energy: -159.417 Base-Backbone interact. energy: 1.455 local terms energy: -165.026018 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -696.631906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.631906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.631906 (E_RNA) where: Base-Base interactions energy: -407.354 where: short stacking energy: -152.325 Base-Backbone interact. energy: 1.355 local terms energy: -164.633137 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -680.018684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.018684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.018684 (E_RNA) where: Base-Base interactions energy: -394.324 where: short stacking energy: -146.197 Base-Backbone interact. energy: 0.819 local terms energy: -160.513925 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -684.869803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.869803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.669803 (E_RNA) where: Base-Base interactions energy: -398.091 where: short stacking energy: -146.893 Base-Backbone interact. energy: 1.403 local terms energy: -163.981848 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -680.924093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.924093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.724093 (E_RNA) where: Base-Base interactions energy: -396.129 where: short stacking energy: -151.010 Base-Backbone interact. energy: 0.771 local terms energy: -161.365611 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -681.596877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.596877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.596877 (E_RNA) where: Base-Base interactions energy: -396.346 where: short stacking energy: -150.461 Base-Backbone interact. energy: 1.387 local terms energy: -160.637632 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -10.782 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -689.000408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.000408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.000408 (E_RNA) where: Base-Base interactions energy: -398.379 where: short stacking energy: -156.937 Base-Backbone interact. energy: 1.449 local terms energy: -166.070000 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -695.643516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.643516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.643516 (E_RNA) where: Base-Base interactions energy: -402.876 where: short stacking energy: -152.960 Base-Backbone interact. energy: 1.193 local terms energy: -167.959617 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -703.195607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.195607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.195607 (E_RNA) where: Base-Base interactions energy: -409.578 where: short stacking energy: -156.403 Base-Backbone interact. energy: 0.657 local terms energy: -168.274427 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -697.473390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.473390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.473390 (E_RNA) where: Base-Base interactions energy: -408.124 where: short stacking energy: -161.869 Base-Backbone interact. energy: 1.357 local terms energy: -164.705432 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -697.470261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.470261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.470261 (E_RNA) where: Base-Base interactions energy: -404.264 where: short stacking energy: -157.025 Base-Backbone interact. energy: 1.453 local terms energy: -168.659980 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -700.228135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.228135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.228135 (E_RNA) where: Base-Base interactions energy: -405.045 where: short stacking energy: -155.649 Base-Backbone interact. energy: 0.882 local terms energy: -170.065754 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -695.377052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.377052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.377052 (E_RNA) where: Base-Base interactions energy: -401.576 where: short stacking energy: -157.536 Base-Backbone interact. energy: 1.457 local terms energy: -169.258117 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -695.803737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.803737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.803737 (E_RNA) where: Base-Base interactions energy: -403.989 where: short stacking energy: -160.015 Base-Backbone interact. energy: 1.450 local terms energy: -167.265695 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -678.646976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.646976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.646976 (E_RNA) where: Base-Base interactions energy: -390.208 where: short stacking energy: -151.582 Base-Backbone interact. energy: 1.422 local terms energy: -163.860334 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -683.508954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.508954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.508954 (E_RNA) where: Base-Base interactions energy: -393.943 where: short stacking energy: -157.681 Base-Backbone interact. energy: 1.776 local terms energy: -165.342437 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: -126.000 (S_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: -677.855745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.855745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.855745 (E_RNA) where: Base-Base interactions energy: -393.342 where: short stacking energy: -150.859 Base-Backbone interact. energy: 1.445 local terms energy: -159.959037 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -704.506312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.506312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.506312 (E_RNA) where: Base-Base interactions energy: -410.546 where: short stacking energy: -157.297 Base-Backbone interact. energy: 1.436 local terms energy: -169.396759 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: -126.000 (S_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: 233 Temperature: 0.950000 Total energy: -700.925906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.925906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.925906 (E_RNA) where: Base-Base interactions energy: -407.522 where: short stacking energy: -157.858 Base-Backbone interact. energy: 1.205 local terms energy: -168.608658 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -692.482159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.482159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.482159 (E_RNA) where: Base-Base interactions energy: -403.352 where: short stacking energy: -153.881 Base-Backbone interact. energy: 1.433 local terms energy: -164.563331 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -689.095290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.095290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.095290 (E_RNA) where: Base-Base interactions energy: -400.472 where: short stacking energy: -152.690 Base-Backbone interact. energy: 1.420 local terms energy: -164.043742 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -693.250183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.250183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.250183 (E_RNA) where: Base-Base interactions energy: -398.368 where: short stacking energy: -157.033 Base-Backbone interact. energy: 1.457 local terms energy: -170.339000 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -687.341496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.341496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.341496 (E_RNA) where: Base-Base interactions energy: -398.733 where: short stacking energy: -155.321 Base-Backbone interact. energy: 1.423 local terms energy: -164.031779 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -693.857505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.857505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.657505 (E_RNA) where: Base-Base interactions energy: -403.234 where: short stacking energy: -155.759 Base-Backbone interact. energy: 1.448 local terms energy: -167.871182 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -682.782716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.782716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.782716 (E_RNA) where: Base-Base interactions energy: -395.043 where: short stacking energy: -152.871 Base-Backbone interact. energy: 1.425 local terms energy: -163.164752 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -679.875418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.875418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.875418 (E_RNA) where: Base-Base interactions energy: -390.225 where: short stacking energy: -153.952 Base-Backbone interact. energy: 1.425 local terms energy: -165.075929 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: -126.000 (S_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: -680.362241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.362241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.362241 (E_RNA) where: Base-Base interactions energy: -393.154 where: short stacking energy: -151.022 Base-Backbone interact. energy: 1.413 local terms energy: -162.620687 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: -126.000 (S_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: -699.413612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.413612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.413612 (E_RNA) where: Base-Base interactions energy: -401.492 where: short stacking energy: -161.793 Base-Backbone interact. energy: 0.966 local terms energy: -172.888407 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -702.701020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.701020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.701020 (E_RNA) where: Base-Base interactions energy: -416.217 where: short stacking energy: -153.891 Base-Backbone interact. energy: 2.276 local terms energy: -162.760270 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: -126.000 (S_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: 234 Temperature: 1.000000 Total energy: -690.773571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.773571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.773571 (E_RNA) where: Base-Base interactions energy: -400.421 where: short stacking energy: -159.105 Base-Backbone interact. energy: 1.468 local terms energy: -165.820492 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: -126.000 (S_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: -702.066249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.066249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.866249 (E_RNA) where: Base-Base interactions energy: -406.987 where: short stacking energy: -157.650 Base-Backbone interact. energy: 1.003 local terms energy: -171.882183 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -689.188197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.188197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.188197 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -156.622 Base-Backbone interact. energy: 0.584 local terms energy: -166.293026 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -692.018942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.018942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.018942 (E_RNA) where: Base-Base interactions energy: -401.776 where: short stacking energy: -154.711 Base-Backbone interact. energy: 1.454 local terms energy: -165.696084 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: -126.000 (S_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: 234 Temperature: 1.200000 Total energy: -682.238728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.238728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.238728 (E_RNA) where: Base-Base interactions energy: -400.709 where: short stacking energy: -156.540 Base-Backbone interact. energy: 2.665 local terms energy: -158.194581 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -681.356627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.356627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.356627 (E_RNA) where: Base-Base interactions energy: -393.098 where: short stacking energy: -143.684 Base-Backbone interact. energy: 1.311 local terms energy: -163.569655 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: -126.000 (S_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: -683.398978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.398978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.398978 (E_RNA) where: Base-Base interactions energy: -391.903 where: short stacking energy: -151.224 Base-Backbone interact. energy: 1.304 local terms energy: -166.800697 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -682.083840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.083840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.083840 (E_RNA) where: Base-Base interactions energy: -392.709 where: short stacking energy: -154.862 Base-Backbone interact. energy: 1.430 local terms energy: -164.805566 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: -126.000 (S_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: -699.069558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.069558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.069558 (E_RNA) where: Base-Base interactions energy: -407.291 where: short stacking energy: -156.150 Base-Backbone interact. energy: 0.390 local terms energy: -166.168127 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -12.053 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: -126.000 (S_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: 235 Temperature: 0.950000 Total energy: -695.087352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.087352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.087352 (E_RNA) where: Base-Base interactions energy: -398.281 where: short stacking energy: -159.117 Base-Backbone interact. energy: 1.428 local terms energy: -172.234524 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -698.058292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.058292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.058292 (E_RNA) where: Base-Base interactions energy: -405.667 where: short stacking energy: -155.617 Base-Backbone interact. energy: 0.223 local terms energy: -166.614598 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: -126.000 (S_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: 235 Temperature: 1.050000 Total energy: -696.669371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.669371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.669371 (E_RNA) where: Base-Base interactions energy: -403.504 where: short stacking energy: -157.007 Base-Backbone interact. energy: 1.466 local terms energy: -168.631268 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -696.987426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.987426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.987426 (E_RNA) where: Base-Base interactions energy: -413.433 where: short stacking energy: -153.058 Base-Backbone interact. energy: 2.402 local terms energy: -159.955990 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -690.119640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.119640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.119640 (E_RNA) where: Base-Base interactions energy: -398.806 where: short stacking energy: -153.479 Base-Backbone interact. energy: 1.435 local terms energy: -166.749157 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: -126.000 (S_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: -689.646762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.646762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.646762 (E_RNA) where: Base-Base interactions energy: -394.059 where: short stacking energy: -156.338 Base-Backbone interact. energy: 1.444 local terms energy: -171.031883 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: -126.000 (S_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: -684.628320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.628320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.628320 (E_RNA) where: Base-Base interactions energy: -392.883 where: short stacking energy: -154.488 Base-Backbone interact. energy: 3.212 local terms energy: -168.957493 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -682.335996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.335996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.135996 (E_RNA) where: Base-Base interactions energy: -391.568 where: short stacking energy: -152.285 Base-Backbone interact. energy: 1.510 local terms energy: -168.078211 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -683.700078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.700078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.700078 (E_RNA) where: Base-Base interactions energy: -396.577 where: short stacking energy: -152.422 Base-Backbone interact. energy: 1.322 local terms energy: -162.444794 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: -126.000 (S_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: 236 Temperature: 0.900000 Total energy: -703.554672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.554672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.554672 (E_RNA) where: Base-Base interactions energy: -407.081 where: short stacking energy: -159.948 Base-Backbone interact. energy: 0.145 local terms energy: -170.618788 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: -126.000 (S_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: -691.172344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.172344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.172344 (E_RNA) where: Base-Base interactions energy: -400.819 where: short stacking energy: -154.480 Base-Backbone interact. energy: 1.050 local terms energy: -165.403996 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: -126.000 (S_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: 236 Temperature: 1.000000 Total energy: -693.086031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.086031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.886031 (E_RNA) where: Base-Base interactions energy: -405.526 where: short stacking energy: -148.026 Base-Backbone interact. energy: 1.358 local terms energy: -164.717732 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -701.909536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.909536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.909536 (E_RNA) where: Base-Base interactions energy: -407.525 where: short stacking energy: -158.534 Base-Backbone interact. energy: 0.853 local terms energy: -169.237838 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: -126.000 (S_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: 236 Temperature: 1.100000 Total energy: -693.426519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.426519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.426519 (E_RNA) where: Base-Base interactions energy: -402.241 where: short stacking energy: -154.987 Base-Backbone interact. energy: 1.064 local terms energy: -166.249357 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: -126.000 (S_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: -693.168235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.168235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.168235 (E_RNA) where: Base-Base interactions energy: -406.736 where: short stacking energy: -150.724 Base-Backbone interact. energy: 1.435 local terms energy: -161.867475 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: -126.000 (S_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: -679.539219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.539219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.539219 (E_RNA) where: Base-Base interactions energy: -389.582 where: short stacking energy: -139.795 Base-Backbone interact. energy: 0.655 local terms energy: -164.611978 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: -126.000 (S_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: -688.193324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.193324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.193324 (E_RNA) where: Base-Base interactions energy: -401.156 where: short stacking energy: -151.533 Base-Backbone interact. energy: 0.624 local terms energy: -161.660833 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -684.783943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.783943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.783943 (E_RNA) where: Base-Base interactions energy: -392.540 where: short stacking energy: -151.357 Base-Backbone interact. energy: 1.248 local terms energy: -167.492678 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -674.480364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.480364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.480364 (E_RNA) where: Base-Base interactions energy: -384.410 where: short stacking energy: -153.792 Base-Backbone interact. energy: 1.448 local terms energy: -165.518664 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: -126.000 (S_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: 237 Temperature: 0.900000 Total energy: -704.492336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.492336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.492336 (E_RNA) where: Base-Base interactions energy: -409.418 where: short stacking energy: -159.058 Base-Backbone interact. energy: 0.933 local terms energy: -170.007444 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: -126.000 (S_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: 237 Temperature: 0.950000 Total energy: -697.418987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.418987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.418987 (E_RNA) where: Base-Base interactions energy: -412.335 where: short stacking energy: -153.807 Base-Backbone interact. energy: 1.344 local terms energy: -160.428079 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -698.621445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.621445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.621445 (E_RNA) where: Base-Base interactions energy: -405.405 where: short stacking energy: -157.369 Base-Backbone interact. energy: 1.064 local terms energy: -168.280295 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -692.832945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.832945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.632945 (E_RNA) where: Base-Base interactions energy: -404.133 where: short stacking energy: -153.575 Base-Backbone interact. energy: 0.981 local terms energy: -165.481138 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -686.795216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.795216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.795216 (E_RNA) where: Base-Base interactions energy: -395.919 where: short stacking energy: -153.918 Base-Backbone interact. energy: 1.477 local terms energy: -166.353424 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: -126.000 (S_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: 237 Temperature: 1.150000 Total energy: -689.921586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.921586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.921586 (E_RNA) where: Base-Base interactions energy: -405.422 where: short stacking energy: -142.666 Base-Backbone interact. energy: 1.344 local terms energy: -159.843577 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: -126.000 (S_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: 237 Temperature: 1.200000 Total energy: -688.665210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.665210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.665210 (E_RNA) where: Base-Base interactions energy: -400.621 where: short stacking energy: -156.735 Base-Backbone interact. energy: 1.412 local terms energy: -163.455979 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: -126.000 (S_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: -690.210339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.210339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.210339 (E_RNA) where: Base-Base interactions energy: -399.503 where: short stacking energy: -155.880 Base-Backbone interact. energy: 1.420 local terms energy: -166.127859 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -676.094356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.094356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.894356 (E_RNA) where: Base-Base interactions energy: -390.687 where: short stacking energy: -152.624 Base-Backbone interact. energy: 1.442 local terms energy: -162.648846 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -676.286100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.286100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.286100 (E_RNA) where: Base-Base interactions energy: -389.763 where: short stacking energy: -151.816 Base-Backbone interact. energy: 1.402 local terms energy: -161.925426 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -701.175226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.175226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.175226 (E_RNA) where: Base-Base interactions energy: -412.211 where: short stacking energy: -158.486 Base-Backbone interact. energy: 1.437 local terms energy: -164.400985 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: -126.000 (S_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: 238 Temperature: 0.950000 Total energy: -696.126453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.126453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.126453 (E_RNA) where: Base-Base interactions energy: -400.763 where: short stacking energy: -158.540 Base-Backbone interact. energy: 1.774 local terms energy: -171.136578 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -695.965497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.965497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.965497 (E_RNA) where: Base-Base interactions energy: -403.748 where: short stacking energy: -157.356 Base-Backbone interact. energy: 1.455 local terms energy: -167.673030 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: -126.000 (S_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: 238 Temperature: 1.050000 Total energy: -688.484888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.484888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.484888 (E_RNA) where: Base-Base interactions energy: -400.262 where: short stacking energy: -156.357 Base-Backbone interact. energy: 1.430 local terms energy: -163.653190 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -700.217181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.217181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.217181 (E_RNA) where: Base-Base interactions energy: -408.962 where: short stacking energy: -158.198 Base-Backbone interact. energy: 0.993 local terms energy: -166.247716 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: -126.000 (S_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: 238 Temperature: 1.150000 Total energy: -685.616736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.616736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.616736 (E_RNA) where: Base-Base interactions energy: -398.452 where: short stacking energy: -157.368 Base-Backbone interact. energy: 1.728 local terms energy: -162.892301 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -686.105733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.105733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.105733 (E_RNA) where: Base-Base interactions energy: -396.276 where: short stacking energy: -159.473 Base-Backbone interact. energy: 1.477 local terms energy: -165.306939 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -686.426986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.426986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.426986 (E_RNA) where: Base-Base interactions energy: -393.860 where: short stacking energy: -149.229 Base-Backbone interact. energy: 0.725 local terms energy: -167.292679 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -677.795801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.795801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.795801 (E_RNA) where: Base-Base interactions energy: -392.460 where: short stacking energy: -154.096 Base-Backbone interact. energy: 1.492 local terms energy: -160.827859 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -679.056563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.056563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.056563 (E_RNA) where: Base-Base interactions energy: -387.737 where: short stacking energy: -148.140 Base-Backbone interact. energy: 2.038 local terms energy: -167.358006 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -708.497330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.497330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.497330 (E_RNA) where: Base-Base interactions energy: -414.804 where: short stacking energy: -158.522 Base-Backbone interact. energy: 1.391 local terms energy: -169.083464 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -702.824973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.824973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.824973 (E_RNA) where: Base-Base interactions energy: -406.441 where: short stacking energy: -158.838 Base-Backbone interact. energy: 0.934 local terms energy: -171.318151 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: -126.000 (S_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: 239 Temperature: 1.000000 Total energy: -695.454222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.454222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.454222 (E_RNA) where: Base-Base interactions energy: -398.873 where: short stacking energy: -159.180 Base-Backbone interact. energy: 1.425 local terms energy: -172.006291 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: -126.000 (S_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: 239 Temperature: 1.050000 Total energy: -692.663558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.663558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.663558 (E_RNA) where: Base-Base interactions energy: -401.929 where: short stacking energy: -159.593 Base-Backbone interact. energy: 0.702 local terms energy: -165.436221 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -695.825739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.825739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.825739 (E_RNA) where: Base-Base interactions energy: -405.225 where: short stacking energy: -154.317 Base-Backbone interact. energy: 1.551 local terms energy: -166.152161 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -687.652963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.652963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.652963 (E_RNA) where: Base-Base interactions energy: -400.337 where: short stacking energy: -151.465 Base-Backbone interact. energy: 2.055 local terms energy: -163.371747 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: -126.000 (S_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: 239 Temperature: 1.200000 Total energy: -689.944180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.944180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.944180 (E_RNA) where: Base-Base interactions energy: -396.030 where: short stacking energy: -160.570 Base-Backbone interact. energy: 1.490 local terms energy: -169.403347 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -693.626455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.626455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.626455 (E_RNA) where: Base-Base interactions energy: -400.922 where: short stacking energy: -153.984 Base-Backbone interact. energy: 1.063 local terms energy: -167.766901 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: -126.000 (S_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: 239 Temperature: 1.300000 Total energy: -681.011408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.011408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.811408 (E_RNA) where: Base-Base interactions energy: -399.118 where: short stacking energy: -149.853 Base-Backbone interact. energy: 1.455 local terms energy: -159.147853 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -685.662878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.662878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.662878 (E_RNA) where: Base-Base interactions energy: -396.793 where: short stacking energy: -152.074 Base-Backbone interact. energy: 1.454 local terms energy: -164.324446 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -702.233853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.233853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.233853 (E_RNA) where: Base-Base interactions energy: -406.707 where: short stacking energy: -154.573 Base-Backbone interact. energy: 0.334 local terms energy: -169.860814 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -707.016743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.016743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.016743 (E_RNA) where: Base-Base interactions energy: -417.742 where: short stacking energy: -158.169 Base-Backbone interact. energy: 1.438 local terms energy: -164.712970 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -697.226189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.226189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.226189 (E_RNA) where: Base-Base interactions energy: -401.156 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.064 local terms energy: -170.006226 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: -126.000 (S_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: 240 Temperature: 1.050000 Total energy: -692.918075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.918075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.918075 (E_RNA) where: Base-Base interactions energy: -401.432 where: short stacking energy: -155.059 Base-Backbone interact. energy: 1.419 local terms energy: -166.905040 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -692.792749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.792749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.792749 (E_RNA) where: Base-Base interactions energy: -404.556 where: short stacking energy: -150.893 Base-Backbone interact. energy: 1.417 local terms energy: -163.652930 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -688.336533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.336533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.336533 (E_RNA) where: Base-Base interactions energy: -394.923 where: short stacking energy: -156.506 Base-Backbone interact. energy: 1.462 local terms energy: -168.875549 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -691.852183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.852183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.852183 (E_RNA) where: Base-Base interactions energy: -400.653 where: short stacking energy: -151.669 Base-Backbone interact. energy: 1.280 local terms energy: -166.479297 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: -126.000 (S_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: 240 Temperature: 1.250000 Total energy: -686.561203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.561203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.561203 (E_RNA) where: Base-Base interactions energy: -399.021 where: short stacking energy: -150.940 Base-Backbone interact. energy: 2.434 local terms energy: -163.973903 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -696.909708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.909708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.909708 (E_RNA) where: Base-Base interactions energy: -402.565 where: short stacking energy: -153.199 Base-Backbone interact. energy: 1.602 local terms energy: -169.947568 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: -126.000 (S_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: 240 Temperature: 1.350000 Total energy: -676.196893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.196893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.196893 (E_RNA) where: Base-Base interactions energy: -387.170 where: short stacking energy: -150.175 Base-Backbone interact. energy: 1.398 local terms energy: -164.424635 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -700.921463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.921463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.921463 (E_RNA) where: Base-Base interactions energy: -408.384 where: short stacking energy: -155.511 Base-Backbone interact. energy: 0.065 local terms energy: -166.602919 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -699.256223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.256223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.256223 (E_RNA) where: Base-Base interactions energy: -399.471 where: short stacking energy: -157.288 Base-Backbone interact. energy: 1.634 local terms energy: -175.419590 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -691.346351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.346351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.946351 (E_RNA) where: Base-Base interactions energy: -407.543 where: short stacking energy: -151.212 Base-Backbone interact. energy: 1.335 local terms energy: -162.738217 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: -122.400 (S_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: 241 Temperature: 1.050000 Total energy: -698.382230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.382230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.382230 (E_RNA) where: Base-Base interactions energy: -405.900 where: short stacking energy: -158.425 Base-Backbone interact. energy: 1.320 local terms energy: -167.802749 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: -126.000 (S_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: 241 Temperature: 1.100000 Total energy: -686.032881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.032881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.032881 (E_RNA) where: Base-Base interactions energy: -397.005 where: short stacking energy: -151.734 Base-Backbone interact. energy: 1.462 local terms energy: -164.489646 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: -126.000 (S_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: 241 Temperature: 1.150000 Total energy: -693.120382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.120382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.120382 (E_RNA) where: Base-Base interactions energy: -404.822 where: short stacking energy: -150.086 Base-Backbone interact. energy: 1.242 local terms energy: -163.540677 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -683.669209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.669209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.669209 (E_RNA) where: Base-Base interactions energy: -392.479 where: short stacking energy: -149.274 Base-Backbone interact. energy: 2.237 local terms energy: -167.427495 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -668.653759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.653759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.653759 (E_RNA) where: Base-Base interactions energy: -379.327 where: short stacking energy: -148.610 Base-Backbone interact. energy: 1.250 local terms energy: -164.576657 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: -126.000 (S_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: 241 Temperature: 1.300000 Total energy: -687.507795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.507795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.507795 (E_RNA) where: Base-Base interactions energy: -402.623 where: short stacking energy: -147.173 Base-Backbone interact. energy: 1.743 local terms energy: -160.627857 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: -126.000 (S_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: 241 Temperature: 1.350000 Total energy: -678.373849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.373849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.973849 (E_RNA) where: Base-Base interactions energy: -389.197 where: short stacking energy: -146.372 Base-Backbone interact. energy: 1.356 local terms energy: -168.132760 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -701.371552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.371552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.371552 (E_RNA) where: Base-Base interactions energy: -408.147 where: short stacking energy: -159.830 Base-Backbone interact. energy: 1.417 local terms energy: -168.640624 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -700.771135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.771135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.771135 (E_RNA) where: Base-Base interactions energy: -407.634 where: short stacking energy: -156.065 Base-Backbone interact. energy: 0.414 local terms energy: -167.551230 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: -126.000 (S_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: 242 Temperature: 1.000000 Total energy: -698.170565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.170565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.170565 (E_RNA) where: Base-Base interactions energy: -408.156 where: short stacking energy: -149.876 Base-Backbone interact. energy: 0.942 local terms energy: -164.956358 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -696.073983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.073983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.073983 (E_RNA) where: Base-Base interactions energy: -405.298 where: short stacking energy: -147.983 Base-Backbone interact. energy: 1.621 local terms energy: -166.396814 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: -126.000 (S_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: 242 Temperature: 1.100000 Total energy: -689.778957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.778957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.778957 (E_RNA) where: Base-Base interactions energy: -398.978 where: short stacking energy: -157.701 Base-Backbone interact. energy: 1.451 local terms energy: -166.252671 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -682.772321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.772321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.772321 (E_RNA) where: Base-Base interactions energy: -395.286 where: short stacking energy: -147.703 Base-Backbone interact. energy: 1.417 local terms energy: -162.903737 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -678.811044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.811044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.811044 (E_RNA) where: Base-Base interactions energy: -392.549 where: short stacking energy: -151.641 Base-Backbone interact. energy: 1.465 local terms energy: -161.726360 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -673.041592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.041592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.041592 (E_RNA) where: Base-Base interactions energy: -388.795 where: short stacking energy: -143.907 Base-Backbone interact. energy: 1.419 local terms energy: -159.666067 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: -126.000 (S_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: 242 Temperature: 1.300000 Total energy: -679.546675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.546675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.546675 (E_RNA) where: Base-Base interactions energy: -388.540 where: short stacking energy: -148.380 Base-Backbone interact. energy: 1.379 local terms energy: -166.385201 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: -126.000 (S_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: 242 Temperature: 1.350000 Total energy: -671.670944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.670944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.470944 (E_RNA) where: Base-Base interactions energy: -391.336 where: short stacking energy: -151.247 Base-Backbone interact. energy: 1.419 local terms energy: -157.553984 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -11.010 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -706.502201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.502201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.502201 (E_RNA) where: Base-Base interactions energy: -410.046 where: short stacking energy: -158.492 Base-Backbone interact. energy: 0.641 local terms energy: -171.097902 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -699.098399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.098399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.098399 (E_RNA) where: Base-Base interactions energy: -409.733 where: short stacking energy: -157.572 Base-Backbone interact. energy: 1.998 local terms energy: -165.363294 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: -126.000 (S_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: 243 Temperature: 1.000000 Total energy: -694.065366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.065366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.065366 (E_RNA) where: Base-Base interactions energy: -404.115 where: short stacking energy: -153.763 Base-Backbone interact. energy: 1.402 local terms energy: -165.352381 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: -126.000 (S_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: 243 Temperature: 1.050000 Total energy: -700.553688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.553688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.553688 (E_RNA) where: Base-Base interactions energy: -407.980 where: short stacking energy: -156.908 Base-Backbone interact. energy: 0.447 local terms energy: -167.020900 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -694.757317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.757317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.757317 (E_RNA) where: Base-Base interactions energy: -403.305 where: short stacking energy: -152.894 Base-Backbone interact. energy: 1.262 local terms energy: -166.714266 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -686.097078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.097078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.097078 (E_RNA) where: Base-Base interactions energy: -397.429 where: short stacking energy: -154.009 Base-Backbone interact. energy: 1.480 local terms energy: -164.147393 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -686.761426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.761426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.561426 (E_RNA) where: Base-Base interactions energy: -401.007 where: short stacking energy: -150.842 Base-Backbone interact. energy: 1.521 local terms energy: -163.075522 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -681.233720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.233720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.233720 (E_RNA) where: Base-Base interactions energy: -392.802 where: short stacking energy: -149.258 Base-Backbone interact. energy: 1.460 local terms energy: -163.892492 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -683.481152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.481152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.481152 (E_RNA) where: Base-Base interactions energy: -393.847 where: short stacking energy: -148.017 Base-Backbone interact. energy: 1.095 local terms energy: -164.728900 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -42.825 Dist. restrs. and SS energy: -126.000 (S_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: 243 Temperature: 1.350000 Total energy: -679.115106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.115106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.115106 (E_RNA) where: Base-Base interactions energy: -393.223 where: short stacking energy: -147.156 Base-Backbone interact. energy: 2.005 local terms energy: -161.896583 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -709.231448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.231448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.231448 (E_RNA) where: Base-Base interactions energy: -410.487 where: short stacking energy: -161.003 Base-Backbone interact. energy: 1.448 local terms energy: -174.192914 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -698.309188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.309188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.309188 (E_RNA) where: Base-Base interactions energy: -403.792 where: short stacking energy: -154.835 Base-Backbone interact. energy: 1.444 local terms energy: -169.961615 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: -126.000 (S_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: 244 Temperature: 1.000000 Total energy: -705.299954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.299954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.299954 (E_RNA) where: Base-Base interactions energy: -418.322 where: short stacking energy: -156.755 Base-Backbone interact. energy: 1.426 local terms energy: -162.404240 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: -126.000 (S_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: 244 Temperature: 1.050000 Total energy: -692.123397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.123397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.123397 (E_RNA) where: Base-Base interactions energy: -399.441 where: short stacking energy: -157.238 Base-Backbone interact. energy: -0.335 local terms energy: -166.346497 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -693.167714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.167714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.167714 (E_RNA) where: Base-Base interactions energy: -398.290 where: short stacking energy: -155.631 Base-Backbone interact. energy: 1.295 local terms energy: -170.172431 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -685.460121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.460121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.460121 (E_RNA) where: Base-Base interactions energy: -400.286 where: short stacking energy: -154.159 Base-Backbone interact. energy: 3.577 local terms energy: -162.751024 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: -126.000 (S_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: 244 Temperature: 1.200000 Total energy: -684.143553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.143553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.143553 (E_RNA) where: Base-Base interactions energy: -394.390 where: short stacking energy: -157.948 Base-Backbone interact. energy: 1.197 local terms energy: -164.949937 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -694.322626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.322626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.322626 (E_RNA) where: Base-Base interactions energy: -399.285 where: short stacking energy: -153.167 Base-Backbone interact. energy: 1.446 local terms energy: -170.483109 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: -126.000 (S_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: 244 Temperature: 1.300000 Total energy: -673.282702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.282702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.282702 (E_RNA) where: Base-Base interactions energy: -382.825 where: short stacking energy: -155.024 Base-Backbone interact. energy: 1.030 local terms energy: -165.487659 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: -126.000 (S_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: 244 Temperature: 1.350000 Total energy: -676.156985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.156985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.156985 (E_RNA) where: Base-Base interactions energy: -389.322 where: short stacking energy: -150.519 Base-Backbone interact. energy: 1.439 local terms energy: -162.274198 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -705.338112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.338112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.338112 (E_RNA) where: Base-Base interactions energy: -414.392 where: short stacking energy: -150.433 Base-Backbone interact. energy: 1.382 local terms energy: -166.327954 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -701.803811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.803811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.803811 (E_RNA) where: Base-Base interactions energy: -407.145 where: short stacking energy: -158.317 Base-Backbone interact. energy: 0.928 local terms energy: -169.586800 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -693.493271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.493271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.493271 (E_RNA) where: Base-Base interactions energy: -403.469 where: short stacking energy: -155.197 Base-Backbone interact. energy: 1.601 local terms energy: -165.626066 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -705.608714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.608714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.608714 (E_RNA) where: Base-Base interactions energy: -409.573 where: short stacking energy: -157.759 Base-Backbone interact. energy: 0.653 local terms energy: -170.689055 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: -126.000 (S_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: 245 Temperature: 1.100000 Total energy: -690.979116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.979116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.979116 (E_RNA) where: Base-Base interactions energy: -396.499 where: short stacking energy: -156.602 Base-Backbone interact. energy: 1.734 local terms energy: -170.214038 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: -126.000 (S_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: 245 Temperature: 1.150000 Total energy: -693.162085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.162085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.162085 (E_RNA) where: Base-Base interactions energy: -403.710 where: short stacking energy: -155.556 Base-Backbone interact. energy: 0.571 local terms energy: -164.022914 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -44.028 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -685.423270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.423270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.423270 (E_RNA) where: Base-Base interactions energy: -396.153 where: short stacking energy: -154.280 Base-Backbone interact. energy: 2.058 local terms energy: -165.328053 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: -126.000 (S_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: 245 Temperature: 1.250000 Total energy: -676.634668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.634668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.634668 (E_RNA) where: Base-Base interactions energy: -387.599 where: short stacking energy: -148.896 Base-Backbone interact. energy: 1.184 local terms energy: -164.219921 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -692.076168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.076168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.076168 (E_RNA) where: Base-Base interactions energy: -403.743 where: short stacking energy: -157.823 Base-Backbone interact. energy: 1.655 local terms energy: -163.988068 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: -126.000 (S_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: 245 Temperature: 1.350000 Total energy: -683.991331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.991331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.991331 (E_RNA) where: Base-Base interactions energy: -394.695 where: short stacking energy: -152.577 Base-Backbone interact. energy: 1.439 local terms energy: -164.734962 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: -126.000 (S_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: 246 Temperature: 0.900000 Total energy: -701.637640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.637640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.637640 (E_RNA) where: Base-Base interactions energy: -409.712 where: short stacking energy: -162.779 Base-Backbone interact. energy: 1.447 local terms energy: -167.372014 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -706.426696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.426696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.426696 (E_RNA) where: Base-Base interactions energy: -414.320 where: short stacking energy: -150.147 Base-Backbone interact. energy: 1.097 local terms energy: -167.203905 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: -126.000 (S_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: 246 Temperature: 1.000000 Total energy: -702.630200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.630200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.630200 (E_RNA) where: Base-Base interactions energy: -413.168 where: short stacking energy: -156.056 Base-Backbone interact. energy: 1.211 local terms energy: -164.672625 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -696.351524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.351524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.351524 (E_RNA) where: Base-Base interactions energy: -409.071 where: short stacking energy: -154.206 Base-Backbone interact. energy: 1.663 local terms energy: -162.943064 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -9.607 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: -126.000 (S_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: 246 Temperature: 1.100000 Total energy: -699.525256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.525256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.525256 (E_RNA) where: Base-Base interactions energy: -410.135 where: short stacking energy: -156.333 Base-Backbone interact. energy: 1.445 local terms energy: -164.834444 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -687.746555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.746555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.546555 (E_RNA) where: Base-Base interactions energy: -399.902 where: short stacking energy: -153.653 Base-Backbone interact. energy: 0.723 local terms energy: -164.368049 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -691.663986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.663986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.663986 (E_RNA) where: Base-Base interactions energy: -401.327 where: short stacking energy: -153.226 Base-Backbone interact. energy: 1.863 local terms energy: -166.200063 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: -126.000 (S_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: 246 Temperature: 1.250000 Total energy: -677.561393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.561393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.561393 (E_RNA) where: Base-Base interactions energy: -391.361 where: short stacking energy: -152.331 Base-Backbone interact. energy: 1.934 local terms energy: -162.133686 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -681.578931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.578931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.578931 (E_RNA) where: Base-Base interactions energy: -395.254 where: short stacking energy: -152.798 Base-Backbone interact. energy: 2.461 local terms energy: -162.785932 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -690.720901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.720901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.720901 (E_RNA) where: Base-Base interactions energy: -400.986 where: short stacking energy: -156.053 Base-Backbone interact. energy: 0.251 local terms energy: -163.986161 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -12.793 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: -126.000 (S_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: 247 Temperature: 0.900000 Total energy: -700.371581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.371581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.371581 (E_RNA) where: Base-Base interactions energy: -407.644 where: short stacking energy: -155.360 Base-Backbone interact. energy: 1.289 local terms energy: -168.016649 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: -126.000 (S_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: 247 Temperature: 0.950000 Total energy: -702.582457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.582457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.582457 (E_RNA) where: Base-Base interactions energy: -409.889 where: short stacking energy: -157.852 Base-Backbone interact. energy: 1.764 local terms energy: -168.458124 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -701.073961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.073961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.073961 (E_RNA) where: Base-Base interactions energy: -408.822 where: short stacking energy: -156.989 Base-Backbone interact. energy: 1.451 local terms energy: -167.702806 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -44.203 Dist. restrs. and SS energy: -126.000 (S_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: 247 Temperature: 1.050000 Total energy: -699.311471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.311471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.311471 (E_RNA) where: Base-Base interactions energy: -407.365 where: short stacking energy: -152.251 Base-Backbone interact. energy: 1.282 local terms energy: -167.228808 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -697.339048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.339048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.339048 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -156.538 Base-Backbone interact. energy: -1.678 local terms energy: -163.263232 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -691.477201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.477201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.477201 (E_RNA) where: Base-Base interactions energy: -395.966 where: short stacking energy: -154.015 Base-Backbone interact. energy: 1.212 local terms energy: -170.722634 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: -126.000 (S_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: -682.043028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.043028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.843028 (E_RNA) where: Base-Base interactions energy: -397.088 where: short stacking energy: -148.539 Base-Backbone interact. energy: 2.176 local terms energy: -162.930821 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -668.341718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.341718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.341718 (E_RNA) where: Base-Base interactions energy: -380.382 where: short stacking energy: -147.570 Base-Backbone interact. energy: 2.854 local terms energy: -164.813962 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: -126.000 (S_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: -661.437627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.437627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.437627 (E_RNA) where: Base-Base interactions energy: -379.723 where: short stacking energy: -147.207 Base-Backbone interact. energy: 2.074 local terms energy: -157.788490 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -12.442 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -688.553768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.553768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.553768 (E_RNA) where: Base-Base interactions energy: -398.779 where: short stacking energy: -153.453 Base-Backbone interact. energy: 1.453 local terms energy: -165.226874 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: -126.000 (S_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: 248 Temperature: 0.900000 Total energy: -701.233071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.233071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.233071 (E_RNA) where: Base-Base interactions energy: -406.360 where: short stacking energy: -157.260 Base-Backbone interact. energy: 0.175 local terms energy: -169.048122 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -697.238941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.238941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.238941 (E_RNA) where: Base-Base interactions energy: -405.014 where: short stacking energy: -158.917 Base-Backbone interact. energy: 1.356 local terms energy: -167.580452 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -706.439481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.439481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.439481 (E_RNA) where: Base-Base interactions energy: -414.879 where: short stacking energy: -157.337 Base-Backbone interact. energy: 1.453 local terms energy: -167.013643 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: -126.000 (S_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: 248 Temperature: 1.050000 Total energy: -699.815012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.815012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.815012 (E_RNA) where: Base-Base interactions energy: -406.270 where: short stacking energy: -157.134 Base-Backbone interact. energy: 1.412 local terms energy: -168.957589 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: -126.000 (S_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: 248 Temperature: 1.100000 Total energy: -698.534462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.534462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.534462 (E_RNA) where: Base-Base interactions energy: -401.284 where: short stacking energy: -155.583 Base-Backbone interact. energy: 0.759 local terms energy: -172.008970 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -687.070200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.070200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.070200 (E_RNA) where: Base-Base interactions energy: -395.787 where: short stacking energy: -161.074 Base-Backbone interact. energy: 1.459 local terms energy: -166.742269 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -683.143020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.143020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.143020 (E_RNA) where: Base-Base interactions energy: -396.110 where: short stacking energy: -150.558 Base-Backbone interact. energy: 1.369 local terms energy: -162.402249 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: -126.000 (S_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: -674.661492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.661492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.661492 (E_RNA) where: Base-Base interactions energy: -388.479 where: short stacking energy: -144.817 Base-Backbone interact. energy: 1.719 local terms energy: -161.901566 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -677.350464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.350464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.350464 (E_RNA) where: Base-Base interactions energy: -390.857 where: short stacking energy: -152.177 Base-Backbone interact. energy: 1.445 local terms energy: -161.937640 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -11.521 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: -126.000 (S_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: -676.391485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.391485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.391485 (E_RNA) where: Base-Base interactions energy: -392.236 where: short stacking energy: -150.908 Base-Backbone interact. energy: 2.498 local terms energy: -160.653417 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: -126.000 (S_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: 249 Temperature: 0.900000 Total energy: -704.691211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.691211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.691211 (E_RNA) where: Base-Base interactions energy: -407.136 where: short stacking energy: -159.136 Base-Backbone interact. energy: 1.294 local terms energy: -172.849421 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -706.642277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.642277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.642277 (E_RNA) where: Base-Base interactions energy: -415.026 where: short stacking energy: -159.178 Base-Backbone interact. energy: 0.720 local terms energy: -166.336181 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: -126.000 (S_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: 249 Temperature: 1.000000 Total energy: -694.722047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.722047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.722047 (E_RNA) where: Base-Base interactions energy: -404.973 where: short stacking energy: -153.866 Base-Backbone interact. energy: 1.561 local terms energy: -165.310824 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: -126.000 (S_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: 249 Temperature: 1.050000 Total energy: -693.268344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.268344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.268344 (E_RNA) where: Base-Base interactions energy: -402.047 where: short stacking energy: -156.895 Base-Backbone interact. energy: 1.571 local terms energy: -166.791731 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: -126.000 (S_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: -697.462599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.462599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.462599 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -156.773 Base-Backbone interact. energy: 0.428 local terms energy: -164.611335 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -690.570963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.570963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.570963 (E_RNA) where: Base-Base interactions energy: -401.174 where: short stacking energy: -157.262 Base-Backbone interact. energy: 1.436 local terms energy: -164.833045 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -683.125312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.125312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.125312 (E_RNA) where: Base-Base interactions energy: -397.967 where: short stacking energy: -154.402 Base-Backbone interact. energy: 2.263 local terms energy: -161.421349 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -11.638 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -687.660752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.660752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.660752 (E_RNA) where: Base-Base interactions energy: -392.695 where: short stacking energy: -153.473 Base-Backbone interact. energy: 1.178 local terms energy: -170.143671 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -684.748038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.748038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.748038 (E_RNA) where: Base-Base interactions energy: -391.355 where: short stacking energy: -152.489 Base-Backbone interact. energy: 0.471 local terms energy: -167.863841 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: -126.000 (S_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: -688.721962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.721962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.721962 (E_RNA) where: Base-Base interactions energy: -401.869 where: short stacking energy: -146.567 Base-Backbone interact. energy: 0.559 local terms energy: -161.412211 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -709.253691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.253691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.253691 (E_RNA) where: Base-Base interactions energy: -415.107 where: short stacking energy: -159.771 Base-Backbone interact. energy: 0.532 local terms energy: -168.678835 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: -126.000 (S_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: 250 Temperature: 0.950000 Total energy: -702.109179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.109179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.109179 (E_RNA) where: Base-Base interactions energy: -410.821 where: short stacking energy: -158.890 Base-Backbone interact. energy: 0.393 local terms energy: -165.680639 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: -126.000 (S_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: 250 Temperature: 1.000000 Total energy: -700.996477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.996477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.996477 (E_RNA) where: Base-Base interactions energy: -403.355 where: short stacking energy: -162.450 Base-Backbone interact. energy: 1.135 local terms energy: -172.776611 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: -126.000 (S_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: 250 Temperature: 1.050000 Total energy: -695.209894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.209894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.209894 (E_RNA) where: Base-Base interactions energy: -399.166 where: short stacking energy: -160.391 Base-Backbone interact. energy: 1.410 local terms energy: -171.454486 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: -126.000 (S_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: 250 Temperature: 1.100000 Total energy: -696.430796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.430796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.430796 (E_RNA) where: Base-Base interactions energy: -407.599 where: short stacking energy: -158.663 Base-Backbone interact. energy: 1.458 local terms energy: -164.289440 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -11.802 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -689.979530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.979530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.979530 (E_RNA) where: Base-Base interactions energy: -398.094 where: short stacking energy: -158.267 Base-Backbone interact. energy: 1.694 local terms energy: -167.579450 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -679.410350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.410350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.410350 (E_RNA) where: Base-Base interactions energy: -390.779 where: short stacking energy: -150.632 Base-Backbone interact. energy: 1.436 local terms energy: -164.067432 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -682.094042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.094042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.094042 (E_RNA) where: Base-Base interactions energy: -396.217 where: short stacking energy: -157.083 Base-Backbone interact. energy: 1.484 local terms energy: -161.361222 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -676.189153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.189153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.189153 (E_RNA) where: Base-Base interactions energy: -393.157 where: short stacking energy: -148.341 Base-Backbone interact. energy: 0.520 local terms energy: -157.552095 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: -126.000 (S_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: 250 Temperature: 1.350000 Total energy: -676.507686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.507686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.307686 (E_RNA) where: Base-Base interactions energy: -390.482 where: short stacking energy: -152.741 Base-Backbone interact. energy: 1.481 local terms energy: -163.306641 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -698.106942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.106942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.106942 (E_RNA) where: Base-Base interactions energy: -402.025 where: short stacking energy: -154.910 Base-Backbone interact. energy: 0.895 local terms energy: -170.976961 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: -126.000 (S_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: 251 Temperature: 0.950000 Total energy: -700.727774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.727774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.727774 (E_RNA) where: Base-Base interactions energy: -406.508 where: short stacking energy: -156.628 Base-Backbone interact. energy: 1.456 local terms energy: -169.675493 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: -126.000 (S_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: 251 Temperature: 1.000000 Total energy: -695.860207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.860207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.860207 (E_RNA) where: Base-Base interactions energy: -408.812 where: short stacking energy: -154.952 Base-Backbone interact. energy: 2.059 local terms energy: -163.106914 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: -126.000 (S_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: 251 Temperature: 1.050000 Total energy: -693.308638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.308638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.308638 (E_RNA) where: Base-Base interactions energy: -400.352 where: short stacking energy: -153.276 Base-Backbone interact. energy: 1.492 local terms energy: -168.447935 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: -126.000 (S_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: 251 Temperature: 1.100000 Total energy: -687.363538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.363538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.363538 (E_RNA) where: Base-Base interactions energy: -403.770 where: short stacking energy: -144.503 Base-Backbone interact. energy: 1.461 local terms energy: -159.054020 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -688.108524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.108524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.108524 (E_RNA) where: Base-Base interactions energy: -401.101 where: short stacking energy: -153.532 Base-Backbone interact. energy: 1.088 local terms energy: -162.094801 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -682.437849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.437849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.437849 (E_RNA) where: Base-Base interactions energy: -398.110 where: short stacking energy: -152.876 Base-Backbone interact. energy: 0.955 local terms energy: -159.283193 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -686.498516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.498516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.498516 (E_RNA) where: Base-Base interactions energy: -391.749 where: short stacking energy: -153.539 Base-Backbone interact. energy: -0.192 local terms energy: -168.557342 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -668.806681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.806681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.806681 (E_RNA) where: Base-Base interactions energy: -383.998 where: short stacking energy: -147.806 Base-Backbone interact. energy: 1.289 local terms energy: -160.097841 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: -126.000 (S_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: 251 Temperature: 1.350000 Total energy: -674.264752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.264752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.264752 (E_RNA) where: Base-Base interactions energy: -389.178 where: short stacking energy: -143.761 Base-Backbone interact. energy: 1.363 local terms energy: -160.450081 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -697.061487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.061487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.061487 (E_RNA) where: Base-Base interactions energy: -401.900 where: short stacking energy: -156.072 Base-Backbone interact. energy: 1.886 local terms energy: -171.047125 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: -126.000 (S_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: 252 Temperature: 0.950000 Total energy: -711.537655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.537655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.537655 (E_RNA) where: Base-Base interactions energy: -422.063 where: short stacking energy: -153.000 Base-Backbone interact. energy: 2.876 local terms energy: -166.350677 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -695.976611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.976611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.976611 (E_RNA) where: Base-Base interactions energy: -404.788 where: short stacking energy: -159.528 Base-Backbone interact. energy: 1.449 local terms energy: -166.637112 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -689.897733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.897733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.897733 (E_RNA) where: Base-Base interactions energy: -401.451 where: short stacking energy: -150.740 Base-Backbone interact. energy: 1.361 local terms energy: -163.807079 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -689.822171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.822171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.622171 (E_RNA) where: Base-Base interactions energy: -397.875 where: short stacking energy: -158.710 Base-Backbone interact. energy: 1.450 local terms energy: -169.197781 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -677.670562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.670562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.670562 (E_RNA) where: Base-Base interactions energy: -393.409 where: short stacking energy: -149.707 Base-Backbone interact. energy: 1.469 local terms energy: -159.730311 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -683.390980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.390980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.390980 (E_RNA) where: Base-Base interactions energy: -393.179 where: short stacking energy: -152.225 Base-Backbone interact. energy: 1.456 local terms energy: -165.667817 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -679.611720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.611720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.611720 (E_RNA) where: Base-Base interactions energy: -385.627 where: short stacking energy: -151.390 Base-Backbone interact. energy: 1.314 local terms energy: -169.299500 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: -126.000 (S_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: 252 Temperature: 1.300000 Total energy: -682.790777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.790777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.790777 (E_RNA) where: Base-Base interactions energy: -396.396 where: short stacking energy: -149.634 Base-Backbone interact. energy: 1.367 local terms energy: -161.762483 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -672.284434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.284434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.284434 (E_RNA) where: Base-Base interactions energy: -382.953 where: short stacking energy: -145.801 Base-Backbone interact. energy: 1.429 local terms energy: -164.760273 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -701.494496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.494496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.494496 (E_RNA) where: Base-Base interactions energy: -405.386 where: short stacking energy: -157.381 Base-Backbone interact. energy: 1.402 local terms energy: -171.510893 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -697.095528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.095528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.095528 (E_RNA) where: Base-Base interactions energy: -399.573 where: short stacking energy: -159.894 Base-Backbone interact. energy: 1.418 local terms energy: -172.940436 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -704.236352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.236352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.236352 (E_RNA) where: Base-Base interactions energy: -416.086 where: short stacking energy: -156.741 Base-Backbone interact. energy: 1.453 local terms energy: -163.603377 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -692.064505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.064505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.064505 (E_RNA) where: Base-Base interactions energy: -402.288 where: short stacking energy: -153.440 Base-Backbone interact. energy: 1.318 local terms energy: -165.094075 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -690.057027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.057027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.057027 (E_RNA) where: Base-Base interactions energy: -397.670 where: short stacking energy: -149.609 Base-Backbone interact. energy: 2.007 local terms energy: -168.394826 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -39.032 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: -126.000 (S_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: 253 Temperature: 1.150000 Total energy: -690.286615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.286615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.286615 (E_RNA) where: Base-Base interactions energy: -400.143 where: short stacking energy: -148.351 Base-Backbone interact. energy: 1.668 local terms energy: -165.811742 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -676.370821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.370821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.370821 (E_RNA) where: Base-Base interactions energy: -390.070 where: short stacking energy: -149.487 Base-Backbone interact. energy: 1.618 local terms energy: -161.919489 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: -126.000 (S_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: 253 Temperature: 1.250000 Total energy: -682.590934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.590934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.590934 (E_RNA) where: Base-Base interactions energy: -396.340 where: short stacking energy: -146.797 Base-Backbone interact. energy: 1.432 local terms energy: -161.682935 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -684.654495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.654495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.654495 (E_RNA) where: Base-Base interactions energy: -392.612 where: short stacking energy: -151.091 Base-Backbone interact. energy: 0.795 local terms energy: -166.837393 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -677.002224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.002224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.002224 (E_RNA) where: Base-Base interactions energy: -389.932 where: short stacking energy: -153.047 Base-Backbone interact. energy: 1.971 local terms energy: -163.041545 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -42.472 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -698.697207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.697207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.697207 (E_RNA) where: Base-Base interactions energy: -400.515 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.026 local terms energy: -172.156216 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -697.249765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.249765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.249765 (E_RNA) where: Base-Base interactions energy: -401.840 where: short stacking energy: -155.772 Base-Backbone interact. energy: 1.402 local terms energy: -170.811084 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -700.980094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.980094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.980094 (E_RNA) where: Base-Base interactions energy: -408.192 where: short stacking energy: -157.271 Base-Backbone interact. energy: 0.396 local terms energy: -167.183944 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -707.222575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.222575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.222575 (E_RNA) where: Base-Base interactions energy: -414.415 where: short stacking energy: -153.266 Base-Backbone interact. energy: 1.384 local terms energy: -168.191826 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: -126.000 (S_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: 254 Temperature: 1.100000 Total energy: -694.747033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.747033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.747033 (E_RNA) where: Base-Base interactions energy: -405.092 where: short stacking energy: -157.100 Base-Backbone interact. energy: 1.422 local terms energy: -165.077041 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -689.284598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.284598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.284598 (E_RNA) where: Base-Base interactions energy: -399.449 where: short stacking energy: -152.106 Base-Backbone interact. energy: 1.075 local terms energy: -164.910620 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: -126.000 (S_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: 254 Temperature: 1.200000 Total energy: -676.601405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.601405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.401405 (E_RNA) where: Base-Base interactions energy: -396.497 where: short stacking energy: -149.267 Base-Backbone interact. energy: 1.838 local terms energy: -157.742727 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -681.229187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.229187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.229187 (E_RNA) where: Base-Base interactions energy: -394.235 where: short stacking energy: -148.684 Base-Backbone interact. energy: 1.330 local terms energy: -162.324237 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -683.035014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.035014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.035014 (E_RNA) where: Base-Base interactions energy: -395.522 where: short stacking energy: -157.174 Base-Backbone interact. energy: 1.432 local terms energy: -162.945582 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -11.952 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: -126.000 (S_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: 254 Temperature: 1.350000 Total energy: -675.723911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.723911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.723911 (E_RNA) where: Base-Base interactions energy: -389.824 where: short stacking energy: -146.256 Base-Backbone interact. energy: 0.515 local terms energy: -160.415538 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -703.849172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.849172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.849172 (E_RNA) where: Base-Base interactions energy: -408.399 where: short stacking energy: -160.567 Base-Backbone interact. energy: 0.303 local terms energy: -169.753120 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -693.075906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.075906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.075906 (E_RNA) where: Base-Base interactions energy: -401.786 where: short stacking energy: -148.627 Base-Backbone interact. energy: 2.093 local terms energy: -167.383071 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -697.621180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.621180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.621180 (E_RNA) where: Base-Base interactions energy: -406.721 where: short stacking energy: -156.180 Base-Backbone interact. energy: 1.414 local terms energy: -166.314473 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: -126.000 (S_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: 255 Temperature: 1.050000 Total energy: -698.323286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.323286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.123286 (E_RNA) where: Base-Base interactions energy: -406.239 where: short stacking energy: -158.950 Base-Backbone interact. energy: 1.199 local terms energy: -169.083149 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -692.811112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.811112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.611112 (E_RNA) where: Base-Base interactions energy: -400.597 where: short stacking energy: -158.274 Base-Backbone interact. energy: 1.458 local terms energy: -169.471825 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -689.679997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.679997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.679997 (E_RNA) where: Base-Base interactions energy: -399.054 where: short stacking energy: -153.001 Base-Backbone interact. energy: 1.446 local terms energy: -166.071892 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -679.675056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.675056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.675056 (E_RNA) where: Base-Base interactions energy: -392.246 where: short stacking energy: -153.202 Base-Backbone interact. energy: 1.462 local terms energy: -162.891376 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -690.914465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.914465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.914465 (E_RNA) where: Base-Base interactions energy: -399.023 where: short stacking energy: -155.364 Base-Backbone interact. energy: 1.430 local terms energy: -167.321540 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -674.767741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.767741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.767741 (E_RNA) where: Base-Base interactions energy: -388.847 where: short stacking energy: -149.689 Base-Backbone interact. energy: 1.397 local terms energy: -161.317898 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: -126.000 (S_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: 255 Temperature: 1.350000 Total energy: -680.492625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.492625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.492625 (E_RNA) where: Base-Base interactions energy: -398.752 where: short stacking energy: -147.555 Base-Backbone interact. energy: 1.397 local terms energy: -157.138284 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -696.173100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.173100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.173100 (E_RNA) where: Base-Base interactions energy: -401.444 where: short stacking energy: -158.643 Base-Backbone interact. energy: 1.479 local terms energy: -170.208193 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -686.533471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.533471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.533471 (E_RNA) where: Base-Base interactions energy: -399.929 where: short stacking energy: -146.568 Base-Backbone interact. energy: 1.357 local terms energy: -161.961078 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -706.742337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.742337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.742337 (E_RNA) where: Base-Base interactions energy: -411.581 where: short stacking energy: -159.031 Base-Backbone interact. energy: 1.428 local terms energy: -170.589073 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -696.596759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.596759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.596759 (E_RNA) where: Base-Base interactions energy: -406.037 where: short stacking energy: -157.074 Base-Backbone interact. energy: 0.765 local terms energy: -165.323919 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -691.259110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.259110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.259110 (E_RNA) where: Base-Base interactions energy: -399.656 where: short stacking energy: -146.899 Base-Backbone interact. energy: 1.786 local terms energy: -167.388684 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -679.412472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.412472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.412472 (E_RNA) where: Base-Base interactions energy: -396.890 where: short stacking energy: -146.430 Base-Backbone interact. energy: 1.449 local terms energy: -157.971564 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -689.264132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.264132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.264132 (E_RNA) where: Base-Base interactions energy: -399.999 where: short stacking energy: -148.987 Base-Backbone interact. energy: 0.779 local terms energy: -164.043449 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -685.771609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.771609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.771609 (E_RNA) where: Base-Base interactions energy: -397.798 where: short stacking energy: -149.448 Base-Backbone interact. energy: 1.450 local terms energy: -163.424475 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -682.770264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.770264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.770264 (E_RNA) where: Base-Base interactions energy: -391.354 where: short stacking energy: -150.684 Base-Backbone interact. energy: 1.440 local terms energy: -166.855951 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -681.517220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.517220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.517220 (E_RNA) where: Base-Base interactions energy: -392.499 where: short stacking energy: -147.146 Base-Backbone interact. energy: 1.408 local terms energy: -164.426695 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -692.759835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.759835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.759835 (E_RNA) where: Base-Base interactions energy: -400.970 where: short stacking energy: -155.720 Base-Backbone interact. energy: 1.452 local terms energy: -167.241773 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -704.676321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.676321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.676321 (E_RNA) where: Base-Base interactions energy: -409.756 where: short stacking energy: -160.468 Base-Backbone interact. energy: 0.599 local terms energy: -169.519529 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -692.058632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.058632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.058632 (E_RNA) where: Base-Base interactions energy: -399.600 where: short stacking energy: -158.818 Base-Backbone interact. energy: 1.458 local terms energy: -167.916662 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -697.858203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.858203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.858203 (E_RNA) where: Base-Base interactions energy: -409.388 where: short stacking energy: -157.850 Base-Backbone interact. energy: 1.425 local terms energy: -163.895599 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -691.076152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.076152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.076152 (E_RNA) where: Base-Base interactions energy: -395.305 where: short stacking energy: -159.032 Base-Backbone interact. energy: 1.196 local terms energy: -170.967138 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -691.527193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.527193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.527193 (E_RNA) where: Base-Base interactions energy: -403.964 where: short stacking energy: -156.939 Base-Backbone interact. energy: 1.483 local terms energy: -163.046697 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -685.880861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.880861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.880861 (E_RNA) where: Base-Base interactions energy: -394.869 where: short stacking energy: -155.069 Base-Backbone interact. energy: 1.466 local terms energy: -166.477219 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -687.379267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.379267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.379267 (E_RNA) where: Base-Base interactions energy: -401.052 where: short stacking energy: -152.203 Base-Backbone interact. energy: 1.426 local terms energy: -161.752516 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: -126.000 (S_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: 257 Temperature: 1.300000 Total energy: -681.012796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.012796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.012796 (E_RNA) where: Base-Base interactions energy: -396.247 where: short stacking energy: -152.964 Base-Backbone interact. energy: 1.623 local terms energy: -160.389018 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -685.668542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.668542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.268542 (E_RNA) where: Base-Base interactions energy: -402.242 where: short stacking energy: -152.551 Base-Backbone interact. energy: 1.410 local terms energy: -162.436564 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -703.289994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.289994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.289994 (E_RNA) where: Base-Base interactions energy: -406.716 where: short stacking energy: -161.082 Base-Backbone interact. energy: 1.419 local terms energy: -171.992936 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -694.969456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.969456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.969456 (E_RNA) where: Base-Base interactions energy: -398.494 where: short stacking energy: -153.617 Base-Backbone interact. energy: 1.402 local terms energy: -171.878067 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -695.445155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.445155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.445155 (E_RNA) where: Base-Base interactions energy: -406.686 where: short stacking energy: -158.946 Base-Backbone interact. energy: 1.446 local terms energy: -164.205097 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -686.647448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.647448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.447448 (E_RNA) where: Base-Base interactions energy: -397.294 where: short stacking energy: -157.273 Base-Backbone interact. energy: 1.436 local terms energy: -166.590354 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -695.810034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.810034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.810034 (E_RNA) where: Base-Base interactions energy: -405.397 where: short stacking energy: -156.480 Base-Backbone interact. energy: 0.243 local terms energy: -164.655719 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -670.911463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.911463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.911463 (E_RNA) where: Base-Base interactions energy: -387.745 where: short stacking energy: -146.667 Base-Backbone interact. energy: 1.788 local terms energy: -158.954382 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -688.155423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.155423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.155423 (E_RNA) where: Base-Base interactions energy: -397.353 where: short stacking energy: -148.166 Base-Backbone interact. energy: 1.631 local terms energy: -166.433666 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -675.405753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.405753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.205753 (E_RNA) where: Base-Base interactions energy: -391.035 where: short stacking energy: -154.452 Base-Backbone interact. energy: 1.483 local terms energy: -161.653688 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -682.558985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.558985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.558985 (E_RNA) where: Base-Base interactions energy: -388.316 where: short stacking energy: -147.618 Base-Backbone interact. energy: 1.234 local terms energy: -169.477064 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -674.514675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.514675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.514675 (E_RNA) where: Base-Base interactions energy: -385.247 where: short stacking energy: -149.623 Base-Backbone interact. energy: 1.453 local terms energy: -164.720047 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -702.139275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.139275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.139275 (E_RNA) where: Base-Base interactions energy: -402.256 where: short stacking energy: -158.903 Base-Backbone interact. energy: 0.226 local terms energy: -174.109435 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -699.801422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.801422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.801422 (E_RNA) where: Base-Base interactions energy: -405.810 where: short stacking energy: -156.632 Base-Backbone interact. energy: 1.682 local terms energy: -169.673462 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -692.241517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.241517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.241517 (E_RNA) where: Base-Base interactions energy: -398.833 where: short stacking energy: -152.175 Base-Backbone interact. energy: -0.246 local terms energy: -167.161991 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -692.040442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.040442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.040442 (E_RNA) where: Base-Base interactions energy: -400.814 where: short stacking energy: -156.984 Base-Backbone interact. energy: 0.826 local terms energy: -166.052477 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -12.375 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -679.140642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.140642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.140642 (E_RNA) where: Base-Base interactions energy: -394.911 where: short stacking energy: -152.652 Base-Backbone interact. energy: 1.434 local terms energy: -159.663444 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -692.107560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.107560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.107560 (E_RNA) where: Base-Base interactions energy: -398.314 where: short stacking energy: -148.615 Base-Backbone interact. energy: 0.903 local terms energy: -168.696397 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -689.039176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.039176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.039176 (E_RNA) where: Base-Base interactions energy: -399.033 where: short stacking energy: -149.085 Base-Backbone interact. energy: 1.306 local terms energy: -165.312072 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -679.949103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.949103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.949103 (E_RNA) where: Base-Base interactions energy: -390.651 where: short stacking energy: -155.412 Base-Backbone interact. energy: 1.423 local terms energy: -164.720962 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -682.117852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.117852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.117852 (E_RNA) where: Base-Base interactions energy: -394.530 where: short stacking energy: -151.740 Base-Backbone interact. energy: 0.656 local terms energy: -162.244084 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -675.736063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.736063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.536063 (E_RNA) where: Base-Base interactions energy: -389.229 where: short stacking energy: -149.849 Base-Backbone interact. energy: 3.493 local terms energy: -165.799709 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -700.335258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.335258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.335258 (E_RNA) where: Base-Base interactions energy: -410.331 where: short stacking energy: -155.172 Base-Backbone interact. energy: -1.345 local terms energy: -162.658634 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -698.491346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.491346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.491346 (E_RNA) where: Base-Base interactions energy: -403.879 where: short stacking energy: -158.281 Base-Backbone interact. energy: 1.426 local terms energy: -170.037931 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -687.432365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.432365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.232365 (E_RNA) where: Base-Base interactions energy: -400.408 where: short stacking energy: -154.734 Base-Backbone interact. energy: 1.457 local terms energy: -164.281240 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -685.789558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.789558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.789558 (E_RNA) where: Base-Base interactions energy: -398.381 where: short stacking energy: -144.299 Base-Backbone interact. energy: 1.430 local terms energy: -162.838842 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: -126.000 (S_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: 260 Temperature: 1.100000 Total energy: -699.448548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.448548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.448548 (E_RNA) where: Base-Base interactions energy: -405.657 where: short stacking energy: -157.907 Base-Backbone interact. energy: 1.435 local terms energy: -169.226419 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: -126.000 (S_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: 260 Temperature: 1.150000 Total energy: -694.220725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.220725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.220725 (E_RNA) where: Base-Base interactions energy: -401.941 where: short stacking energy: -156.437 Base-Backbone interact. energy: 0.842 local terms energy: -167.122388 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -680.965488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.965488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.965488 (E_RNA) where: Base-Base interactions energy: -388.615 where: short stacking energy: -153.021 Base-Backbone interact. energy: 0.769 local terms energy: -167.119428 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -674.947639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.947639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.947639 (E_RNA) where: Base-Base interactions energy: -386.010 where: short stacking energy: -147.945 Base-Backbone interact. energy: 1.462 local terms energy: -164.398831 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: -126.000 (S_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: 260 Temperature: 1.300000 Total energy: -673.223376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.223376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.223376 (E_RNA) where: Base-Base interactions energy: -387.587 where: short stacking energy: -145.429 Base-Backbone interact. energy: 1.367 local terms energy: -161.002615 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -680.208379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.208379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.208379 (E_RNA) where: Base-Base interactions energy: -394.466 where: short stacking energy: -149.773 Base-Backbone interact. energy: 1.392 local terms energy: -161.133588 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -704.243955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.243955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.243955 (E_RNA) where: Base-Base interactions energy: -411.231 where: short stacking energy: -158.376 Base-Backbone interact. energy: 1.428 local terms energy: -168.440751 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -697.138966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.138966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.138966 (E_RNA) where: Base-Base interactions energy: -403.839 where: short stacking energy: -160.377 Base-Backbone interact. energy: 1.456 local terms energy: -168.756053 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: -126.000 (S_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: 261 Temperature: 1.000000 Total energy: -698.306536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.306536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.306536 (E_RNA) where: Base-Base interactions energy: -401.638 where: short stacking energy: -157.381 Base-Backbone interact. energy: 1.430 local terms energy: -172.098525 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -700.501336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.501336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.501336 (E_RNA) where: Base-Base interactions energy: -407.316 where: short stacking energy: -157.057 Base-Backbone interact. energy: 1.958 local terms energy: -169.143017 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -693.348331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.348331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.148331 (E_RNA) where: Base-Base interactions energy: -401.953 where: short stacking energy: -156.733 Base-Backbone interact. energy: 2.653 local terms energy: -169.848744 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -689.459972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.459972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.459972 (E_RNA) where: Base-Base interactions energy: -398.623 where: short stacking energy: -149.528 Base-Backbone interact. energy: 0.606 local terms energy: -165.442276 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: -126.000 (S_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: 261 Temperature: 1.200000 Total energy: -690.000110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.000110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.000110 (E_RNA) where: Base-Base interactions energy: -401.438 where: short stacking energy: -157.296 Base-Backbone interact. energy: 1.348 local terms energy: -163.910631 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -689.079685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.079685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.079685 (E_RNA) where: Base-Base interactions energy: -399.096 where: short stacking energy: -145.978 Base-Backbone interact. energy: 1.330 local terms energy: -165.313549 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -690.348725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.348725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.348725 (E_RNA) where: Base-Base interactions energy: -394.594 where: short stacking energy: -158.342 Base-Backbone interact. energy: 1.205 local terms energy: -170.959918 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -676.881945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.881945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.881945 (E_RNA) where: Base-Base interactions energy: -387.437 where: short stacking energy: -149.853 Base-Backbone interact. energy: 0.201 local terms energy: -163.645145 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -699.848079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.848079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.848079 (E_RNA) where: Base-Base interactions energy: -408.983 where: short stacking energy: -157.976 Base-Backbone interact. energy: 1.417 local terms energy: -166.282874 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -699.945265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.945265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.945265 (E_RNA) where: Base-Base interactions energy: -407.803 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.444 local terms energy: -165.698099 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: -126.000 (S_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: 262 Temperature: 1.000000 Total energy: -699.221455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.221455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.021455 (E_RNA) where: Base-Base interactions energy: -406.219 where: short stacking energy: -158.298 Base-Backbone interact. energy: 1.443 local terms energy: -170.246284 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -697.205777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.205777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.205777 (E_RNA) where: Base-Base interactions energy: -406.889 where: short stacking energy: -152.552 Base-Backbone interact. energy: 1.413 local terms energy: -165.729847 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -685.738797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.738797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.738797 (E_RNA) where: Base-Base interactions energy: -396.659 where: short stacking energy: -154.180 Base-Backbone interact. energy: 1.493 local terms energy: -164.572385 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -690.438281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.438281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.438281 (E_RNA) where: Base-Base interactions energy: -402.272 where: short stacking energy: -157.023 Base-Backbone interact. energy: 1.437 local terms energy: -163.602703 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -694.428657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.428657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.428657 (E_RNA) where: Base-Base interactions energy: -402.615 where: short stacking energy: -155.335 Base-Backbone interact. energy: 1.447 local terms energy: -167.260481 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: -126.000 (S_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: 262 Temperature: 1.250000 Total energy: -688.096874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.096874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.096874 (E_RNA) where: Base-Base interactions energy: -392.525 where: short stacking energy: -154.528 Base-Backbone interact. energy: 0.686 local terms energy: -170.258369 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -675.169646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.169646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.969646 (E_RNA) where: Base-Base interactions energy: -387.217 where: short stacking energy: -155.366 Base-Backbone interact. energy: 1.414 local terms energy: -165.166936 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -678.817944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.817944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.817944 (E_RNA) where: Base-Base interactions energy: -392.981 where: short stacking energy: -150.431 Base-Backbone interact. energy: 1.459 local terms energy: -161.295965 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -700.440152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.440152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.440152 (E_RNA) where: Base-Base interactions energy: -404.898 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.886 local terms energy: -168.655749 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -700.349107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.349107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.349107 (E_RNA) where: Base-Base interactions energy: -401.750 where: short stacking energy: -156.854 Base-Backbone interact. energy: 1.405 local terms energy: -174.004165 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -701.385533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.385533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.385533 (E_RNA) where: Base-Base interactions energy: -412.505 where: short stacking energy: -154.114 Base-Backbone interact. energy: 2.718 local terms energy: -165.597997 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -700.412633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.412633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.412633 (E_RNA) where: Base-Base interactions energy: -406.974 where: short stacking energy: -158.104 Base-Backbone interact. energy: 1.128 local terms energy: -168.567154 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -43.699 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -691.576997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.576997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.576997 (E_RNA) where: Base-Base interactions energy: -401.681 where: short stacking energy: -145.787 Base-Backbone interact. energy: 1.398 local terms energy: -165.294330 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -684.768574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.768574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.768574 (E_RNA) where: Base-Base interactions energy: -396.964 where: short stacking energy: -152.801 Base-Backbone interact. energy: 3.314 local terms energy: -165.118552 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -679.984919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.984919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.984919 (E_RNA) where: Base-Base interactions energy: -394.054 where: short stacking energy: -147.604 Base-Backbone interact. energy: 1.412 local terms energy: -161.342645 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -687.306990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.306990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.306990 (E_RNA) where: Base-Base interactions energy: -397.466 where: short stacking energy: -154.679 Base-Backbone interact. energy: 1.013 local terms energy: -164.853614 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: -126.000 (S_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: 263 Temperature: 1.300000 Total energy: -681.311099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.311099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.311099 (E_RNA) where: Base-Base interactions energy: -394.272 where: short stacking energy: -153.141 Base-Backbone interact. energy: 1.423 local terms energy: -162.462589 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -674.391335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.391335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.391335 (E_RNA) where: Base-Base interactions energy: -385.354 where: short stacking energy: -148.777 Base-Backbone interact. energy: 1.980 local terms energy: -165.017371 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -702.181390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.181390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.181390 (E_RNA) where: Base-Base interactions energy: -412.229 where: short stacking energy: -154.617 Base-Backbone interact. energy: 0.989 local terms energy: -164.941710 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -699.904135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.904135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.904135 (E_RNA) where: Base-Base interactions energy: -407.229 where: short stacking energy: -150.701 Base-Backbone interact. energy: 1.572 local terms energy: -168.246607 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -694.851729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.851729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.851729 (E_RNA) where: Base-Base interactions energy: -405.491 where: short stacking energy: -154.639 Base-Backbone interact. energy: 0.547 local terms energy: -163.907495 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -691.735502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.735502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.735502 (E_RNA) where: Base-Base interactions energy: -404.490 where: short stacking energy: -155.616 Base-Backbone interact. energy: 1.060 local terms energy: -162.305567 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -685.078584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.078584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.078584 (E_RNA) where: Base-Base interactions energy: -397.803 where: short stacking energy: -149.834 Base-Backbone interact. energy: 2.670 local terms energy: -163.945810 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -692.308670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.308670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.108670 (E_RNA) where: Base-Base interactions energy: -399.869 where: short stacking energy: -157.685 Base-Backbone interact. energy: 1.443 local terms energy: -169.682699 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -684.444236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.444236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.444236 (E_RNA) where: Base-Base interactions energy: -398.499 where: short stacking energy: -150.778 Base-Backbone interact. energy: 1.446 local terms energy: -161.391844 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -12.049 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -683.239410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.239410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.239410 (E_RNA) where: Base-Base interactions energy: -394.298 where: short stacking energy: -150.724 Base-Backbone interact. energy: 1.404 local terms energy: -164.344971 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -683.484903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.484903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.484903 (E_RNA) where: Base-Base interactions energy: -394.935 where: short stacking energy: -159.139 Base-Backbone interact. energy: 1.469 local terms energy: -164.018472 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: -126.000 (S_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: 264 Temperature: 1.350000 Total energy: -684.533600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.533600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.533600 (E_RNA) where: Base-Base interactions energy: -391.341 where: short stacking energy: -149.830 Base-Backbone interact. energy: 1.354 local terms energy: -168.547014 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -704.830376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.830376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.830376 (E_RNA) where: Base-Base interactions energy: -411.950 where: short stacking energy: -157.686 Base-Backbone interact. energy: 0.508 local terms energy: -167.387683 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -11.865 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: -126.000 (S_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: 265 Temperature: 0.950000 Total energy: -703.437942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.437942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.437942 (E_RNA) where: Base-Base interactions energy: -411.956 where: short stacking energy: -155.917 Base-Backbone interact. energy: 1.427 local terms energy: -166.908555 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -685.522385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.522385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.522385 (E_RNA) where: Base-Base interactions energy: -396.021 where: short stacking energy: -153.380 Base-Backbone interact. energy: 1.439 local terms energy: -164.940309 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -686.697668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.697668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.697668 (E_RNA) where: Base-Base interactions energy: -399.470 where: short stacking energy: -148.117 Base-Backbone interact. energy: 1.440 local terms energy: -162.667452 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: -126.000 (S_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: 265 Temperature: 1.100000 Total energy: -685.197239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.197239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.197239 (E_RNA) where: Base-Base interactions energy: -395.807 where: short stacking energy: -152.259 Base-Backbone interact. energy: -0.321 local terms energy: -163.069293 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -691.705068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.705068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.705068 (E_RNA) where: Base-Base interactions energy: -399.975 where: short stacking energy: -158.956 Base-Backbone interact. energy: 1.098 local terms energy: -166.827992 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -682.979995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.979995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.979995 (E_RNA) where: Base-Base interactions energy: -397.985 where: short stacking energy: -147.699 Base-Backbone interact. energy: 1.364 local terms energy: -160.359075 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -677.316241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.316241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.316241 (E_RNA) where: Base-Base interactions energy: -389.880 where: short stacking energy: -149.601 Base-Backbone interact. energy: 1.353 local terms energy: -162.789393 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -681.990396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.990396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.790396 (E_RNA) where: Base-Base interactions energy: -392.898 where: short stacking energy: -148.892 Base-Backbone interact. energy: 1.287 local terms energy: -166.179439 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -679.786700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.786700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.786700 (E_RNA) where: Base-Base interactions energy: -393.429 where: short stacking energy: -154.784 Base-Backbone interact. energy: 2.551 local terms energy: -162.908750 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -11.629 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -699.013946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.013946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.013946 (E_RNA) where: Base-Base interactions energy: -402.590 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.096 local terms energy: -170.327586 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: -126.000 (S_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: 266 Temperature: 0.950000 Total energy: -701.747328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.747328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.747328 (E_RNA) where: Base-Base interactions energy: -404.245 where: short stacking energy: -159.883 Base-Backbone interact. energy: 1.408 local terms energy: -172.910362 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -690.601200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.601200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.601200 (E_RNA) where: Base-Base interactions energy: -399.241 where: short stacking energy: -156.934 Base-Backbone interact. energy: 1.462 local terms energy: -166.821705 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -693.977515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.977515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.977515 (E_RNA) where: Base-Base interactions energy: -401.899 where: short stacking energy: -153.985 Base-Backbone interact. energy: 1.725 local terms energy: -167.803927 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -694.012331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.012331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.012331 (E_RNA) where: Base-Base interactions energy: -400.552 where: short stacking energy: -160.204 Base-Backbone interact. energy: 1.475 local terms energy: -168.935612 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: -126.000 (S_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: 266 Temperature: 1.150000 Total energy: -691.162747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.162747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.162747 (E_RNA) where: Base-Base interactions energy: -403.964 where: short stacking energy: -150.416 Base-Backbone interact. energy: 1.399 local terms energy: -162.597575 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -686.547139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.547139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.547139 (E_RNA) where: Base-Base interactions energy: -393.186 where: short stacking energy: -150.360 Base-Backbone interact. energy: 1.112 local terms energy: -168.473052 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -692.508789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.508789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.508789 (E_RNA) where: Base-Base interactions energy: -397.844 where: short stacking energy: -155.803 Base-Backbone interact. energy: 1.418 local terms energy: -170.081915 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: -126.000 (S_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: 266 Temperature: 1.300000 Total energy: -693.453752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.453752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.453752 (E_RNA) where: Base-Base interactions energy: -405.228 where: short stacking energy: -155.248 Base-Backbone interact. energy: 0.440 local terms energy: -162.665395 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: -126.000 (S_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: 266 Temperature: 1.350000 Total energy: -679.131402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.131402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.131402 (E_RNA) where: Base-Base interactions energy: -388.044 where: short stacking energy: -147.042 Base-Backbone interact. energy: 3.374 local terms energy: -168.461230 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -702.545100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.545100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.545100 (E_RNA) where: Base-Base interactions energy: -404.464 where: short stacking energy: -157.396 Base-Backbone interact. energy: 0.607 local terms energy: -172.688161 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -703.709866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.709866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.709866 (E_RNA) where: Base-Base interactions energy: -410.488 where: short stacking energy: -158.142 Base-Backbone interact. energy: 1.453 local terms energy: -168.674936 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -698.449203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.449203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.449203 (E_RNA) where: Base-Base interactions energy: -404.159 where: short stacking energy: -159.913 Base-Backbone interact. energy: 1.414 local terms energy: -169.703911 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -691.102199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.102199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.102199 (E_RNA) where: Base-Base interactions energy: -395.556 where: short stacking energy: -157.302 Base-Backbone interact. energy: 1.089 local terms energy: -170.634979 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -687.337006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.337006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.337006 (E_RNA) where: Base-Base interactions energy: -398.404 where: short stacking energy: -155.142 Base-Backbone interact. energy: 1.450 local terms energy: -164.383417 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: -126.000 (S_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: 267 Temperature: 1.150000 Total energy: -684.104256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.104256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.104256 (E_RNA) where: Base-Base interactions energy: -399.741 where: short stacking energy: -145.178 Base-Backbone interact. energy: 2.124 local terms energy: -160.487245 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: -126.000 (S_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: 267 Temperature: 1.200000 Total energy: -680.323347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.323347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.323347 (E_RNA) where: Base-Base interactions energy: -395.404 where: short stacking energy: -153.012 Base-Backbone interact. energy: 1.299 local terms energy: -160.217692 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -11.697 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: -126.000 (S_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: 267 Temperature: 1.250000 Total energy: -679.204902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.204902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.204902 (E_RNA) where: Base-Base interactions energy: -395.313 where: short stacking energy: -152.823 Base-Backbone interact. energy: 1.409 local terms energy: -159.301134 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -678.248891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.248891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.248891 (E_RNA) where: Base-Base interactions energy: -395.147 where: short stacking energy: -142.558 Base-Backbone interact. energy: 1.453 local terms energy: -158.554659 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: -126.000 (S_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: 267 Temperature: 1.350000 Total energy: -680.062756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.062756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.062756 (E_RNA) where: Base-Base interactions energy: -391.462 where: short stacking energy: -150.907 Base-Backbone interact. energy: 2.493 local terms energy: -165.094188 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -702.258383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.258383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.258383 (E_RNA) where: Base-Base interactions energy: -407.063 where: short stacking energy: -159.443 Base-Backbone interact. energy: 1.060 local terms energy: -170.256013 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: -126.000 (S_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: 268 Temperature: 0.950000 Total energy: -700.616268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.616268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.616268 (E_RNA) where: Base-Base interactions energy: -407.234 where: short stacking energy: -159.936 Base-Backbone interact. energy: 1.431 local terms energy: -168.813219 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -693.029129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.029129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.029129 (E_RNA) where: Base-Base interactions energy: -397.352 where: short stacking energy: -158.333 Base-Backbone interact. energy: 1.430 local terms energy: -171.107228 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -701.848026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.848026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.848026 (E_RNA) where: Base-Base interactions energy: -404.219 where: short stacking energy: -160.009 Base-Backbone interact. energy: 1.228 local terms energy: -172.857382 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -686.506974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.506974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.506974 (E_RNA) where: Base-Base interactions energy: -399.217 where: short stacking energy: -155.747 Base-Backbone interact. energy: 1.479 local terms energy: -162.769711 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: -126.000 (S_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: 268 Temperature: 1.150000 Total energy: -686.098451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.098451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.098451 (E_RNA) where: Base-Base interactions energy: -393.641 where: short stacking energy: -154.189 Base-Backbone interact. energy: 1.434 local terms energy: -167.892323 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: -126.000 (S_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: 268 Temperature: 1.200000 Total energy: -689.264573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.264573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.264573 (E_RNA) where: Base-Base interactions energy: -399.911 where: short stacking energy: -156.108 Base-Backbone interact. energy: 1.355 local terms energy: -164.708529 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: -126.000 (S_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: 268 Temperature: 1.250000 Total energy: -683.140508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.140508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.140508 (E_RNA) where: Base-Base interactions energy: -394.434 where: short stacking energy: -149.114 Base-Backbone interact. energy: 1.325 local terms energy: -164.031510 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -693.256717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.256717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.256717 (E_RNA) where: Base-Base interactions energy: -404.248 where: short stacking energy: -149.030 Base-Backbone interact. energy: 0.606 local terms energy: -163.614260 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -678.477566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.477566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.477566 (E_RNA) where: Base-Base interactions energy: -389.996 where: short stacking energy: -144.464 Base-Backbone interact. energy: 1.001 local terms energy: -163.482950 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -699.129815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.129815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.129815 (E_RNA) where: Base-Base interactions energy: -403.173 where: short stacking energy: -150.843 Base-Backbone interact. energy: 0.746 local terms energy: -170.702975 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -698.321687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.321687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.321687 (E_RNA) where: Base-Base interactions energy: -405.567 where: short stacking energy: -157.649 Base-Backbone interact. energy: 1.375 local terms energy: -168.129628 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: -126.000 (S_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: 269 Temperature: 1.000000 Total energy: -699.650324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.650324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.650324 (E_RNA) where: Base-Base interactions energy: -402.505 where: short stacking energy: -156.774 Base-Backbone interact. energy: 1.449 local terms energy: -172.594639 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: -126.000 (S_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: 269 Temperature: 1.050000 Total energy: -704.280035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.280035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.280035 (E_RNA) where: Base-Base interactions energy: -409.095 where: short stacking energy: -160.441 Base-Backbone interact. energy: 1.428 local terms energy: -170.612974 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -687.762946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.762946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.762946 (E_RNA) where: Base-Base interactions energy: -394.546 where: short stacking energy: -155.739 Base-Backbone interact. energy: 1.454 local terms energy: -168.670393 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: -126.000 (S_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: 269 Temperature: 1.150000 Total energy: -693.901829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.901829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.901829 (E_RNA) where: Base-Base interactions energy: -403.456 where: short stacking energy: -157.471 Base-Backbone interact. energy: 1.409 local terms energy: -165.854793 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -673.356117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.356117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.356117 (E_RNA) where: Base-Base interactions energy: -385.239 where: short stacking energy: -151.003 Base-Backbone interact. energy: 1.250 local terms energy: -163.366985 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -689.132683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.132683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.132683 (E_RNA) where: Base-Base interactions energy: -398.062 where: short stacking energy: -158.445 Base-Backbone interact. energy: 1.210 local terms energy: -166.280444 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -683.716847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.716847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.716847 (E_RNA) where: Base-Base interactions energy: -394.257 where: short stacking energy: -146.878 Base-Backbone interact. energy: 1.418 local terms energy: -164.877902 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -679.111293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.111293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.111293 (E_RNA) where: Base-Base interactions energy: -392.331 where: short stacking energy: -152.080 Base-Backbone interact. energy: -1.159 local terms energy: -159.620784 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -703.218428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.218428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.218428 (E_RNA) where: Base-Base interactions energy: -406.411 where: short stacking energy: -154.288 Base-Backbone interact. energy: 1.418 local terms energy: -172.225428 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -698.786009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.786009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.786009 (E_RNA) where: Base-Base interactions energy: -405.636 where: short stacking energy: -159.582 Base-Backbone interact. energy: 1.694 local terms energy: -168.843607 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: -126.000 (S_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: 270 Temperature: 1.000000 Total energy: -693.601008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.601008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.601008 (E_RNA) where: Base-Base interactions energy: -400.214 where: short stacking energy: -155.722 Base-Backbone interact. energy: 1.918 local terms energy: -169.305259 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: -126.000 (S_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: 270 Temperature: 1.050000 Total energy: -702.747059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.747059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.747059 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -150.182 Base-Backbone interact. energy: 1.360 local terms energy: -171.093600 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -687.044191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.044191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.044191 (E_RNA) where: Base-Base interactions energy: -396.165 where: short stacking energy: -155.969 Base-Backbone interact. energy: 1.441 local terms energy: -166.320232 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -684.684054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.684054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.684054 (E_RNA) where: Base-Base interactions energy: -389.003 where: short stacking energy: -155.976 Base-Backbone interact. energy: 1.432 local terms energy: -171.112228 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -680.222200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.222200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.222200 (E_RNA) where: Base-Base interactions energy: -389.911 where: short stacking energy: -148.595 Base-Backbone interact. energy: 1.457 local terms energy: -165.769079 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -684.063013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.063013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.063013 (E_RNA) where: Base-Base interactions energy: -393.687 where: short stacking energy: -152.714 Base-Backbone interact. energy: 1.448 local terms energy: -165.824618 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -680.895218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.895218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.895218 (E_RNA) where: Base-Base interactions energy: -394.334 where: short stacking energy: -147.526 Base-Backbone interact. energy: 0.924 local terms energy: -161.485044 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: -126.000 (S_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: 270 Temperature: 1.350000 Total energy: -687.598844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.598844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.598844 (E_RNA) where: Base-Base interactions energy: -395.902 where: short stacking energy: -149.924 Base-Backbone interact. energy: 1.432 local terms energy: -167.129028 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -700.563136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.563136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.563136 (E_RNA) where: Base-Base interactions energy: -404.431 where: short stacking energy: -161.020 Base-Backbone interact. energy: 0.890 local terms energy: -171.021885 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -707.702794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.702794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.702794 (E_RNA) where: Base-Base interactions energy: -411.816 where: short stacking energy: -163.985 Base-Backbone interact. energy: 1.529 local terms energy: -171.416204 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -700.860855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.860855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.860855 (E_RNA) where: Base-Base interactions energy: -407.423 where: short stacking energy: -158.725 Base-Backbone interact. energy: 1.458 local terms energy: -168.895200 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -698.576164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.576164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.576164 (E_RNA) where: Base-Base interactions energy: -403.511 where: short stacking energy: -156.572 Base-Backbone interact. energy: 1.436 local terms energy: -170.500811 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -678.575673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.575673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.575673 (E_RNA) where: Base-Base interactions energy: -391.851 where: short stacking energy: -152.505 Base-Backbone interact. energy: 1.464 local terms energy: -162.188489 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -684.480180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.480180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.480180 (E_RNA) where: Base-Base interactions energy: -394.034 where: short stacking energy: -156.613 Base-Backbone interact. energy: 1.448 local terms energy: -165.893629 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -10.310 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -682.755629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.755629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.755629 (E_RNA) where: Base-Base interactions energy: -392.278 where: short stacking energy: -151.551 Base-Backbone interact. energy: 1.390 local terms energy: -165.867516 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -692.686535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.686535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.686535 (E_RNA) where: Base-Base interactions energy: -396.112 where: short stacking energy: -156.635 Base-Backbone interact. energy: 1.397 local terms energy: -171.971572 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -679.478067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.478067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.478067 (E_RNA) where: Base-Base interactions energy: -390.438 where: short stacking energy: -146.477 Base-Backbone interact. energy: 1.365 local terms energy: -164.405314 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: -126.000 (S_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: 271 Temperature: 1.350000 Total energy: -696.835054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.835054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.835054 (E_RNA) where: Base-Base interactions energy: -407.700 where: short stacking energy: -148.809 Base-Backbone interact. energy: 0.481 local terms energy: -163.615247 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -704.470483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.470483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.470483 (E_RNA) where: Base-Base interactions energy: -405.813 where: short stacking energy: -157.278 Base-Backbone interact. energy: 1.240 local terms energy: -173.897611 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -699.907365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.907365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.907365 (E_RNA) where: Base-Base interactions energy: -408.883 where: short stacking energy: -158.729 Base-Backbone interact. energy: 1.272 local terms energy: -166.297048 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -699.642880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.642880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.642880 (E_RNA) where: Base-Base interactions energy: -400.523 where: short stacking energy: -158.501 Base-Backbone interact. energy: 0.963 local terms energy: -174.082276 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -695.013699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.013699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.013699 (E_RNA) where: Base-Base interactions energy: -401.739 where: short stacking energy: -152.336 Base-Backbone interact. energy: 1.240 local terms energy: -168.514363 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -694.091165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.091165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.091165 (E_RNA) where: Base-Base interactions energy: -400.211 where: short stacking energy: -153.922 Base-Backbone interact. energy: 1.374 local terms energy: -169.254821 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: -126.000 (S_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: 272 Temperature: 1.150000 Total energy: -688.360301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.360301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.360301 (E_RNA) where: Base-Base interactions energy: -397.414 where: short stacking energy: -153.195 Base-Backbone interact. energy: 1.448 local terms energy: -166.394358 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -685.751037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.751037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.751037 (E_RNA) where: Base-Base interactions energy: -393.516 where: short stacking energy: -154.564 Base-Backbone interact. energy: 1.398 local terms energy: -167.633011 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -12.904 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -691.933576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.933576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.933576 (E_RNA) where: Base-Base interactions energy: -400.940 where: short stacking energy: -154.304 Base-Backbone interact. energy: 1.702 local terms energy: -166.695785 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -689.860449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.860449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.860449 (E_RNA) where: Base-Base interactions energy: -404.787 where: short stacking energy: -154.594 Base-Backbone interact. energy: 1.449 local terms energy: -160.522390 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: -126.000 (S_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: 272 Temperature: 1.350000 Total energy: -678.401652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.401652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.401652 (E_RNA) where: Base-Base interactions energy: -395.491 where: short stacking energy: -151.242 Base-Backbone interact. energy: 2.131 local terms energy: -159.041802 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -708.306695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.306695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.306695 (E_RNA) where: Base-Base interactions energy: -416.813 where: short stacking energy: -158.378 Base-Backbone interact. energy: 0.574 local terms energy: -166.067991 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: -126.000 (S_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: 273 Temperature: 0.950000 Total energy: -701.667791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.667791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.667791 (E_RNA) where: Base-Base interactions energy: -406.462 where: short stacking energy: -154.502 Base-Backbone interact. energy: 0.395 local terms energy: -169.600623 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -704.913123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.913123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.913123 (E_RNA) where: Base-Base interactions energy: -406.319 where: short stacking energy: -159.043 Base-Backbone interact. energy: 1.400 local terms energy: -173.994258 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: -126.000 (S_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: 273 Temperature: 1.050000 Total energy: -701.225729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.225729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.225729 (E_RNA) where: Base-Base interactions energy: -407.999 where: short stacking energy: -152.648 Base-Backbone interact. energy: 0.944 local terms energy: -168.170157 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: -126.000 (S_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: 273 Temperature: 1.100000 Total energy: -688.618240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.618240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.618240 (E_RNA) where: Base-Base interactions energy: -401.833 where: short stacking energy: -152.503 Base-Backbone interact. energy: 3.203 local terms energy: -163.988124 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -688.922106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.922106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.922106 (E_RNA) where: Base-Base interactions energy: -397.551 where: short stacking energy: -157.799 Base-Backbone interact. energy: 2.250 local terms energy: -167.621125 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: -126.000 (S_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: 273 Temperature: 1.200000 Total energy: -698.327988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.327988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.327988 (E_RNA) where: Base-Base interactions energy: -401.941 where: short stacking energy: -157.305 Base-Backbone interact. energy: 1.237 local terms energy: -171.624043 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -691.230169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.230169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.230169 (E_RNA) where: Base-Base interactions energy: -402.713 where: short stacking energy: -156.204 Base-Backbone interact. energy: 0.438 local terms energy: -162.955880 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -687.341590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.341590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.341590 (E_RNA) where: Base-Base interactions energy: -397.173 where: short stacking energy: -149.321 Base-Backbone interact. energy: 1.370 local terms energy: -165.538942 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: -126.000 (S_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: 273 Temperature: 1.350000 Total energy: -678.954185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.954185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.954185 (E_RNA) where: Base-Base interactions energy: -392.315 where: short stacking energy: -149.583 Base-Backbone interact. energy: 1.880 local terms energy: -162.518854 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -11.927 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -706.646329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.646329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.646329 (E_RNA) where: Base-Base interactions energy: -413.560 where: short stacking energy: -158.925 Base-Backbone interact. energy: 1.750 local terms energy: -168.836255 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -697.389659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.389659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.389659 (E_RNA) where: Base-Base interactions energy: -404.976 where: short stacking energy: -160.198 Base-Backbone interact. energy: 1.794 local terms energy: -168.208010 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -701.810293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.810293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.810293 (E_RNA) where: Base-Base interactions energy: -403.321 where: short stacking energy: -161.637 Base-Backbone interact. energy: 1.452 local terms energy: -173.941542 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -695.528408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.528408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.528408 (E_RNA) where: Base-Base interactions energy: -402.096 where: short stacking energy: -153.877 Base-Backbone interact. energy: 1.430 local terms energy: -168.862213 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: -126.000 (S_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: 274 Temperature: 1.100000 Total energy: -687.378305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.378305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.378305 (E_RNA) where: Base-Base interactions energy: -399.381 where: short stacking energy: -149.614 Base-Backbone interact. energy: 1.360 local terms energy: -163.357221 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -685.672289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.672289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.672289 (E_RNA) where: Base-Base interactions energy: -398.558 where: short stacking energy: -151.775 Base-Backbone interact. energy: 1.862 local terms energy: -162.976380 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -690.203597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.203597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.203597 (E_RNA) where: Base-Base interactions energy: -401.758 where: short stacking energy: -152.014 Base-Backbone interact. energy: 1.669 local terms energy: -164.115188 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: -126.000 (S_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: 274 Temperature: 1.250000 Total energy: -693.745089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.745089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.745089 (E_RNA) where: Base-Base interactions energy: -409.366 where: short stacking energy: -147.872 Base-Backbone interact. energy: 1.219 local terms energy: -159.598217 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: -126.000 (S_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: 274 Temperature: 1.300000 Total energy: -685.465966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.465966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.465966 (E_RNA) where: Base-Base interactions energy: -395.829 where: short stacking energy: -153.746 Base-Backbone interact. energy: 1.412 local terms energy: -165.048831 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -688.864808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.864808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.864808 (E_RNA) where: Base-Base interactions energy: -398.626 where: short stacking energy: -157.253 Base-Backbone interact. energy: 1.416 local terms energy: -165.655118 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -698.373213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.373213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.373213 (E_RNA) where: Base-Base interactions energy: -404.113 where: short stacking energy: -156.786 Base-Backbone interact. energy: 0.360 local terms energy: -168.620005 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: -126.000 (S_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: 275 Temperature: 0.950000 Total energy: -701.205614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.205614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.205614 (E_RNA) where: Base-Base interactions energy: -404.340 where: short stacking energy: -159.861 Base-Backbone interact. energy: 1.447 local terms energy: -172.312884 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -692.791860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.791860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.791860 (E_RNA) where: Base-Base interactions energy: -400.556 where: short stacking energy: -152.457 Base-Backbone interact. energy: 1.162 local terms energy: -167.397675 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -694.211995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.211995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.211995 (E_RNA) where: Base-Base interactions energy: -403.065 where: short stacking energy: -147.489 Base-Backbone interact. energy: 1.438 local terms energy: -166.585244 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: -126.000 (S_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: 275 Temperature: 1.100000 Total energy: -689.620751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.620751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.620751 (E_RNA) where: Base-Base interactions energy: -403.048 where: short stacking energy: -154.997 Base-Backbone interact. energy: 1.141 local terms energy: -161.714488 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -684.886473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.886473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.886473 (E_RNA) where: Base-Base interactions energy: -397.069 where: short stacking energy: -159.032 Base-Backbone interact. energy: 1.445 local terms energy: -163.262177 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -673.650760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.650760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.650760 (E_RNA) where: Base-Base interactions energy: -386.648 where: short stacking energy: -144.775 Base-Backbone interact. energy: 1.444 local terms energy: -162.447262 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: -126.000 (S_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: 275 Temperature: 1.250000 Total energy: -694.462464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.462464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.462464 (E_RNA) where: Base-Base interactions energy: -410.429 where: short stacking energy: -157.685 Base-Backbone interact. energy: 3.444 local terms energy: -161.477570 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: -126.000 (S_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: 275 Temperature: 1.300000 Total energy: -686.905475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.905475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.905475 (E_RNA) where: Base-Base interactions energy: -407.336 where: short stacking energy: -147.932 Base-Backbone interact. energy: 0.799 local terms energy: -154.368614 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -10.523 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -691.830961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.830961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.830961 (E_RNA) where: Base-Base interactions energy: -404.887 where: short stacking energy: -149.690 Base-Backbone interact. energy: 1.496 local terms energy: -162.439939 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -11.828 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: -126.000 (S_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: 276 Temperature: 0.900000 Total energy: -706.983665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.983665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.983665 (E_RNA) where: Base-Base interactions energy: -407.348 where: short stacking energy: -158.535 Base-Backbone interact. energy: 1.436 local terms energy: -175.071059 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: -126.000 (S_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: 276 Temperature: 0.950000 Total energy: -700.968706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.968706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.968706 (E_RNA) where: Base-Base interactions energy: -416.407 where: short stacking energy: -152.420 Base-Backbone interact. energy: 2.901 local terms energy: -161.462048 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -700.929751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.929751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.929751 (E_RNA) where: Base-Base interactions energy: -408.653 where: short stacking energy: -157.230 Base-Backbone interact. energy: 1.428 local terms energy: -167.705189 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -692.582893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.582893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.582893 (E_RNA) where: Base-Base interactions energy: -399.161 where: short stacking energy: -154.746 Base-Backbone interact. energy: 1.380 local terms energy: -168.801842 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -688.145632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.145632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.145632 (E_RNA) where: Base-Base interactions energy: -402.757 where: short stacking energy: -157.580 Base-Backbone interact. energy: 1.473 local terms energy: -160.862079 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -693.352053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.352053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.352053 (E_RNA) where: Base-Base interactions energy: -408.121 where: short stacking energy: -157.305 Base-Backbone interact. energy: 1.654 local terms energy: -160.885017 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -11.609 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: -126.000 (S_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: 276 Temperature: 1.200000 Total energy: -684.989358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.989358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.989358 (E_RNA) where: Base-Base interactions energy: -394.353 where: short stacking energy: -152.351 Base-Backbone interact. energy: 1.475 local terms energy: -166.111324 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -679.399438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.399438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.199438 (E_RNA) where: Base-Base interactions energy: -390.813 where: short stacking energy: -155.428 Base-Backbone interact. energy: 1.460 local terms energy: -165.846778 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -692.943756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.943756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.943756 (E_RNA) where: Base-Base interactions energy: -401.538 where: short stacking energy: -155.914 Base-Backbone interact. energy: 1.498 local terms energy: -166.903666 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: -126.000 (S_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: 276 Temperature: 1.350000 Total energy: -682.801088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.801088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.801088 (E_RNA) where: Base-Base interactions energy: -394.712 where: short stacking energy: -151.582 Base-Backbone interact. energy: 1.389 local terms energy: -163.478200 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: -126.000 (S_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: 277 Temperature: 0.900000 Total energy: -702.167186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.167186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.167186 (E_RNA) where: Base-Base interactions energy: -405.937 where: short stacking energy: -148.756 Base-Backbone interact. energy: 0.730 local terms energy: -170.960234 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -704.283072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.283072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.283072 (E_RNA) where: Base-Base interactions energy: -411.869 where: short stacking energy: -156.292 Base-Backbone interact. energy: 1.045 local terms energy: -167.458087 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: -126.000 (S_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: 277 Temperature: 1.000000 Total energy: -695.737829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.737829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.737829 (E_RNA) where: Base-Base interactions energy: -405.982 where: short stacking energy: -159.236 Base-Backbone interact. energy: 2.134 local terms energy: -165.890537 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -697.096192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.096192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.096192 (E_RNA) where: Base-Base interactions energy: -406.433 where: short stacking energy: -155.009 Base-Backbone interact. energy: 0.986 local terms energy: -165.649118 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -689.818640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.818640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.818640 (E_RNA) where: Base-Base interactions energy: -397.511 where: short stacking energy: -158.987 Base-Backbone interact. energy: 1.450 local terms energy: -167.757018 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: -126.000 (S_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: 277 Temperature: 1.150000 Total energy: -689.586316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.586316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.586316 (E_RNA) where: Base-Base interactions energy: -400.681 where: short stacking energy: -151.518 Base-Backbone interact. energy: 1.453 local terms energy: -164.358592 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -677.117333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.117333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.117333 (E_RNA) where: Base-Base interactions energy: -391.820 where: short stacking energy: -150.725 Base-Backbone interact. energy: 1.997 local terms energy: -161.294740 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -685.964863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.964863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.964863 (E_RNA) where: Base-Base interactions energy: -398.019 where: short stacking energy: -149.624 Base-Backbone interact. energy: 1.465 local terms energy: -163.411739 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -682.567222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.567222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.567222 (E_RNA) where: Base-Base interactions energy: -390.385 where: short stacking energy: -154.408 Base-Backbone interact. energy: 0.564 local terms energy: -166.746181 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: -126.000 (S_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: 277 Temperature: 1.350000 Total energy: -673.965131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.965131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.965131 (E_RNA) where: Base-Base interactions energy: -395.368 where: short stacking energy: -140.305 Base-Backbone interact. energy: 1.445 local terms energy: -154.042161 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -10.300 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -705.317439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.317439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.317439 (E_RNA) where: Base-Base interactions energy: -410.330 where: short stacking energy: -153.140 Base-Backbone interact. energy: 1.192 local terms energy: -170.180028 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: -126.000 (S_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: -705.928683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.928683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.928683 (E_RNA) where: Base-Base interactions energy: -411.574 where: short stacking energy: -158.403 Base-Backbone interact. energy: 1.082 local terms energy: -169.437251 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -699.129373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.129373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.129373 (E_RNA) where: Base-Base interactions energy: -412.341 where: short stacking energy: -151.811 Base-Backbone interact. energy: 1.239 local terms energy: -162.026909 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: -126.000 (S_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: 278 Temperature: 1.050000 Total energy: -703.351382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.351382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.351382 (E_RNA) where: Base-Base interactions energy: -406.533 where: short stacking energy: -155.110 Base-Backbone interact. energy: 0.508 local terms energy: -171.325936 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: -126.000 (S_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: 278 Temperature: 1.100000 Total energy: -687.820915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.820915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.820915 (E_RNA) where: Base-Base interactions energy: -397.219 where: short stacking energy: -157.626 Base-Backbone interact. energy: 3.071 local terms energy: -167.672454 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -685.088662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.088662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.088662 (E_RNA) where: Base-Base interactions energy: -395.044 where: short stacking energy: -153.331 Base-Backbone interact. energy: 1.280 local terms energy: -165.324795 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -694.926072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.926072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.926072 (E_RNA) where: Base-Base interactions energy: -400.762 where: short stacking energy: -151.970 Base-Backbone interact. energy: 1.325 local terms energy: -169.488828 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -673.612459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.612459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.612459 (E_RNA) where: Base-Base interactions energy: -390.108 where: short stacking energy: -149.495 Base-Backbone interact. energy: 1.325 local terms energy: -158.829889 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: -126.000 (S_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: 278 Temperature: 1.300000 Total energy: -679.995270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.995270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.995270 (E_RNA) where: Base-Base interactions energy: -389.540 where: short stacking energy: -144.619 Base-Backbone interact. energy: 1.135 local terms energy: -165.590579 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -675.208092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.208092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.208092 (E_RNA) where: Base-Base interactions energy: -388.898 where: short stacking energy: -150.072 Base-Backbone interact. energy: 1.046 local terms energy: -161.356371 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -11.927 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -701.190842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.190842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.190842 (E_RNA) where: Base-Base interactions energy: -405.037 where: short stacking energy: -158.531 Base-Backbone interact. energy: 1.047 local terms energy: -171.200791 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -700.575213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.575213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.575213 (E_RNA) where: Base-Base interactions energy: -408.237 where: short stacking energy: -157.144 Base-Backbone interact. energy: 1.426 local terms energy: -167.763924 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -704.063210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.063210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.063210 (E_RNA) where: Base-Base interactions energy: -408.931 where: short stacking energy: -157.678 Base-Backbone interact. energy: 1.193 local terms energy: -170.325196 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -702.425147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.425147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.425147 (E_RNA) where: Base-Base interactions energy: -412.465 where: short stacking energy: -157.983 Base-Backbone interact. energy: 1.419 local terms energy: -165.379493 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: -126.000 (S_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: 279 Temperature: 1.100000 Total energy: -697.310191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.310191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.310191 (E_RNA) where: Base-Base interactions energy: -405.485 where: short stacking energy: -154.490 Base-Backbone interact. energy: 1.125 local terms energy: -166.950141 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: -126.000 (S_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: 279 Temperature: 1.150000 Total energy: -685.103759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.103759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.103759 (E_RNA) where: Base-Base interactions energy: -395.404 where: short stacking energy: -151.132 Base-Backbone interact. energy: 0.622 local terms energy: -164.321002 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -686.804992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.804992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.804992 (E_RNA) where: Base-Base interactions energy: -394.010 where: short stacking energy: -154.941 Base-Backbone interact. energy: 1.157 local terms energy: -167.952242 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -11.433 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: -126.000 (S_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: 279 Temperature: 1.250000 Total energy: -684.872947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.872947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.872947 (E_RNA) where: Base-Base interactions energy: -392.917 where: short stacking energy: -156.170 Base-Backbone interact. energy: 1.428 local terms energy: -167.383152 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -688.306674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.306674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.106674 (E_RNA) where: Base-Base interactions energy: -400.463 where: short stacking energy: -159.498 Base-Backbone interact. energy: 1.434 local terms energy: -165.077978 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -674.941942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.941942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.941942 (E_RNA) where: Base-Base interactions energy: -396.663 where: short stacking energy: -148.844 Base-Backbone interact. energy: 1.498 local terms energy: -153.776537 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -8.864 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -700.008738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.008738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.008738 (E_RNA) where: Base-Base interactions energy: -406.167 where: short stacking energy: -162.612 Base-Backbone interact. energy: 1.407 local terms energy: -169.248662 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -701.071184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.071184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.071184 (E_RNA) where: Base-Base interactions energy: -406.245 where: short stacking energy: -158.225 Base-Backbone interact. energy: 1.406 local terms energy: -170.231565 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -702.490304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.490304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.490304 (E_RNA) where: Base-Base interactions energy: -408.075 where: short stacking energy: -154.914 Base-Backbone interact. energy: -0.827 local terms energy: -167.587736 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: -126.000 (S_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: 280 Temperature: 1.050000 Total energy: -711.250981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.250981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.250981 (E_RNA) where: Base-Base interactions energy: -422.719 where: short stacking energy: -156.729 Base-Backbone interact. energy: 1.428 local terms energy: -163.959738 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -691.952859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.952859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.952859 (E_RNA) where: Base-Base interactions energy: -398.427 where: short stacking energy: -156.166 Base-Backbone interact. energy: 1.448 local terms energy: -168.974057 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -689.542211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.542211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.542211 (E_RNA) where: Base-Base interactions energy: -404.091 where: short stacking energy: -146.875 Base-Backbone interact. energy: 1.310 local terms energy: -160.761423 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: -126.000 (S_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: 280 Temperature: 1.200000 Total energy: -680.320435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.320435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.320435 (E_RNA) where: Base-Base interactions energy: -396.521 where: short stacking energy: -152.762 Base-Backbone interact. energy: 2.449 local terms energy: -160.248068 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -682.215715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.215715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.215715 (E_RNA) where: Base-Base interactions energy: -392.636 where: short stacking energy: -152.251 Base-Backbone interact. energy: 1.447 local terms energy: -165.026298 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -679.723312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.723312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.723312 (E_RNA) where: Base-Base interactions energy: -394.255 where: short stacking energy: -148.422 Base-Backbone interact. energy: 1.265 local terms energy: -160.733245 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -680.656766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.656766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.456766 (E_RNA) where: Base-Base interactions energy: -399.906 where: short stacking energy: -154.864 Base-Backbone interact. energy: 1.492 local terms energy: -158.042742 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -11.829 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -702.154166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.154166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.154166 (E_RNA) where: Base-Base interactions energy: -405.577 where: short stacking energy: -160.910 Base-Backbone interact. energy: 1.451 local terms energy: -172.028029 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: -126.000 (S_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: 281 Temperature: 0.950000 Total energy: -701.406858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.406858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.406858 (E_RNA) where: Base-Base interactions energy: -410.158 where: short stacking energy: -152.881 Base-Backbone interact. energy: 1.395 local terms energy: -166.643966 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -697.620595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.620595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.620595 (E_RNA) where: Base-Base interactions energy: -403.008 where: short stacking energy: -155.556 Base-Backbone interact. energy: 1.439 local terms energy: -170.051833 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -695.560384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.560384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.560384 (E_RNA) where: Base-Base interactions energy: -401.953 where: short stacking energy: -158.681 Base-Backbone interact. energy: 1.440 local terms energy: -169.047258 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: -126.000 (S_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: 281 Temperature: 1.100000 Total energy: -696.553903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.553903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.553903 (E_RNA) where: Base-Base interactions energy: -398.846 where: short stacking energy: -155.160 Base-Backbone interact. energy: 1.385 local terms energy: -173.093214 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: -126.000 (S_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: 281 Temperature: 1.150000 Total energy: -686.595467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.595467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.595467 (E_RNA) where: Base-Base interactions energy: -394.879 where: short stacking energy: -154.648 Base-Backbone interact. energy: 1.463 local terms energy: -167.179066 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -682.719304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.719304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.719304 (E_RNA) where: Base-Base interactions energy: -396.928 where: short stacking energy: -146.803 Base-Backbone interact. energy: 1.379 local terms energy: -161.170840 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -687.122446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.122446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.122446 (E_RNA) where: Base-Base interactions energy: -400.842 where: short stacking energy: -158.311 Base-Backbone interact. energy: 1.835 local terms energy: -162.115713 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -682.289861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.289861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.289861 (E_RNA) where: Base-Base interactions energy: -396.881 where: short stacking energy: -147.068 Base-Backbone interact. energy: 1.401 local terms energy: -160.810431 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -682.806266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.806266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.806266 (E_RNA) where: Base-Base interactions energy: -401.226 where: short stacking energy: -147.438 Base-Backbone interact. energy: 1.318 local terms energy: -156.898626 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -11.340 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -700.545867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.545867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.545867 (E_RNA) where: Base-Base interactions energy: -403.463 where: short stacking energy: -157.770 Base-Backbone interact. energy: 1.451 local terms energy: -172.534026 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: -126.000 (S_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: 282 Temperature: 0.950000 Total energy: -697.364956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.364956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.364956 (E_RNA) where: Base-Base interactions energy: -406.443 where: short stacking energy: -157.733 Base-Backbone interact. energy: 1.375 local terms energy: -166.296766 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -690.960459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.960459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.960459 (E_RNA) where: Base-Base interactions energy: -403.502 where: short stacking energy: -153.913 Base-Backbone interact. energy: 1.463 local terms energy: -162.921367 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -11.626 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -698.944336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.944336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.944336 (E_RNA) where: Base-Base interactions energy: -406.866 where: short stacking energy: -156.326 Base-Backbone interact. energy: 1.453 local terms energy: -167.531417 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -696.248341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.248341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.248341 (E_RNA) where: Base-Base interactions energy: -406.858 where: short stacking energy: -160.336 Base-Backbone interact. energy: 0.434 local terms energy: -163.823486 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: -126.000 (S_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: 282 Temperature: 1.150000 Total energy: -694.570258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.570258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.570258 (E_RNA) where: Base-Base interactions energy: -402.142 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.754 local terms energy: -165.674035 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -692.546392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.546392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.546392 (E_RNA) where: Base-Base interactions energy: -402.918 where: short stacking energy: -161.106 Base-Backbone interact. energy: 1.461 local terms energy: -165.089095 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -678.584502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.584502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.384502 (E_RNA) where: Base-Base interactions energy: -391.547 where: short stacking energy: -142.080 Base-Backbone interact. energy: 1.430 local terms energy: -164.268182 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -685.531668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.531668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.531668 (E_RNA) where: Base-Base interactions energy: -394.646 where: short stacking energy: -149.488 Base-Backbone interact. energy: 1.245 local terms energy: -166.130403 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: -126.000 (S_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: 282 Temperature: 1.350000 Total energy: -693.386821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.386821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.386821 (E_RNA) where: Base-Base interactions energy: -411.329 where: short stacking energy: -148.856 Base-Backbone interact. energy: 1.903 local terms energy: -157.960683 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -705.078939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.078939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.078939 (E_RNA) where: Base-Base interactions energy: -412.424 where: short stacking energy: -152.358 Base-Backbone interact. energy: 1.395 local terms energy: -168.050121 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: -126.000 (S_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: 283 Temperature: 0.950000 Total energy: -699.707005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.707005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.707005 (E_RNA) where: Base-Base interactions energy: -404.930 where: short stacking energy: -157.123 Base-Backbone interact. energy: 0.243 local terms energy: -169.020068 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -697.051604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.051604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.051604 (E_RNA) where: Base-Base interactions energy: -409.333 where: short stacking energy: -154.216 Base-Backbone interact. energy: 3.269 local terms energy: -164.988328 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: -126.000 (S_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: 283 Temperature: 1.050000 Total energy: -686.318022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.318022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.318022 (E_RNA) where: Base-Base interactions energy: -396.783 where: short stacking energy: -154.060 Base-Backbone interact. energy: 1.460 local terms energy: -164.994819 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -688.132950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.132950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.932950 (E_RNA) where: Base-Base interactions energy: -399.194 where: short stacking energy: -156.834 Base-Backbone interact. energy: 1.424 local terms energy: -166.163163 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -695.646574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.646574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.646574 (E_RNA) where: Base-Base interactions energy: -402.195 where: short stacking energy: -159.739 Base-Backbone interact. energy: 1.406 local terms energy: -168.857631 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: -126.000 (S_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: 283 Temperature: 1.200000 Total energy: -687.522638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.522638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.522638 (E_RNA) where: Base-Base interactions energy: -393.198 where: short stacking energy: -155.600 Base-Backbone interact. energy: 1.457 local terms energy: -169.781746 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -681.280767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.280767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.080767 (E_RNA) where: Base-Base interactions energy: -397.880 where: short stacking energy: -154.528 Base-Backbone interact. energy: 1.871 local terms energy: -161.071741 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -10.135 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -682.830233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.830233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.830233 (E_RNA) where: Base-Base interactions energy: -398.059 where: short stacking energy: -153.708 Base-Backbone interact. energy: 1.467 local terms energy: -160.238654 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: -126.000 (S_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: 283 Temperature: 1.350000 Total energy: -676.209079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.209079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.209079 (E_RNA) where: Base-Base interactions energy: -397.044 where: short stacking energy: -151.131 Base-Backbone interact. energy: 1.212 local terms energy: -154.377009 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -7.677 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: -126.000 (S_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: 284 Temperature: 0.900000 Total energy: -693.056718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.056718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.056718 (E_RNA) where: Base-Base interactions energy: -402.302 where: short stacking energy: -154.775 Base-Backbone interact. energy: 1.394 local terms energy: -166.149338 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -696.212722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.212722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.212722 (E_RNA) where: Base-Base interactions energy: -401.517 where: short stacking energy: -155.505 Base-Backbone interact. energy: 2.305 local terms energy: -171.000590 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -691.494800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.494800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.494800 (E_RNA) where: Base-Base interactions energy: -403.720 where: short stacking energy: -156.346 Base-Backbone interact. energy: 1.590 local terms energy: -163.364457 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: -126.000 (S_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: 284 Temperature: 1.050000 Total energy: -693.333152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.333152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.133152 (E_RNA) where: Base-Base interactions energy: -408.704 where: short stacking energy: -150.101 Base-Backbone interact. energy: 1.245 local terms energy: -161.673909 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -696.093617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.093617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.093617 (E_RNA) where: Base-Base interactions energy: -406.737 where: short stacking energy: -155.068 Base-Backbone interact. energy: 2.018 local terms energy: -165.374679 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -696.509209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.509209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.509209 (E_RNA) where: Base-Base interactions energy: -399.241 where: short stacking energy: -160.158 Base-Backbone interact. energy: 1.654 local terms energy: -172.922565 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -686.677196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.677196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.677196 (E_RNA) where: Base-Base interactions energy: -400.431 where: short stacking energy: -146.606 Base-Backbone interact. energy: 0.752 local terms energy: -160.998396 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: -126.000 (S_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: 284 Temperature: 1.250000 Total energy: -693.124957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.124957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.124957 (E_RNA) where: Base-Base interactions energy: -400.629 where: short stacking energy: -151.206 Base-Backbone interact. energy: 1.414 local terms energy: -167.910068 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -680.554403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.554403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.554403 (E_RNA) where: Base-Base interactions energy: -397.203 where: short stacking energy: -152.557 Base-Backbone interact. energy: 1.802 local terms energy: -159.152738 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -681.487349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.487349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.487349 (E_RNA) where: Base-Base interactions energy: -392.100 where: short stacking energy: -154.435 Base-Backbone interact. energy: 1.473 local terms energy: -164.860152 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: -126.000 (S_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: 285 Temperature: 0.900000 Total energy: -693.520707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.520707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.520707 (E_RNA) where: Base-Base interactions energy: -401.598 where: short stacking energy: -153.908 Base-Backbone interact. energy: 1.431 local terms energy: -167.353812 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -703.505488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.505488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.505488 (E_RNA) where: Base-Base interactions energy: -408.098 where: short stacking energy: -160.760 Base-Backbone interact. energy: 1.422 local terms energy: -170.829573 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -697.491631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.491631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.491631 (E_RNA) where: Base-Base interactions energy: -406.495 where: short stacking energy: -158.303 Base-Backbone interact. energy: 0.525 local terms energy: -165.521894 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: -126.000 (S_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: 285 Temperature: 1.050000 Total energy: -686.763261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.763261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.763261 (E_RNA) where: Base-Base interactions energy: -393.348 where: short stacking energy: -146.819 Base-Backbone interact. energy: 1.369 local terms energy: -168.783529 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -699.182917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.182917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.182917 (E_RNA) where: Base-Base interactions energy: -405.400 where: short stacking energy: -152.691 Base-Backbone interact. energy: 1.379 local terms energy: -169.162321 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -680.374579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.374579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.374579 (E_RNA) where: Base-Base interactions energy: -390.326 where: short stacking energy: -152.881 Base-Backbone interact. energy: 1.469 local terms energy: -165.517270 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: -126.000 (S_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: 285 Temperature: 1.200000 Total energy: -689.842860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.842860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.842860 (E_RNA) where: Base-Base interactions energy: -397.282 where: short stacking energy: -157.634 Base-Backbone interact. energy: 1.404 local terms energy: -167.964434 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -681.527408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.527408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.527408 (E_RNA) where: Base-Base interactions energy: -396.766 where: short stacking energy: -143.264 Base-Backbone interact. energy: 0.958 local terms energy: -159.719010 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -677.225652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.225652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.225652 (E_RNA) where: Base-Base interactions energy: -389.143 where: short stacking energy: -146.530 Base-Backbone interact. energy: 0.491 local terms energy: -162.573447 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -678.864222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.864222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.864222 (E_RNA) where: Base-Base interactions energy: -389.176 where: short stacking energy: -147.810 Base-Backbone interact. energy: 0.836 local terms energy: -164.524891 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -700.666245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.666245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.666245 (E_RNA) where: Base-Base interactions energy: -404.611 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.696 local terms energy: -169.359843 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: -126.000 (S_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: 286 Temperature: 0.950000 Total energy: -689.465340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.465340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.465340 (E_RNA) where: Base-Base interactions energy: -401.967 where: short stacking energy: -151.404 Base-Backbone interact. energy: 1.387 local terms energy: -162.884889 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -691.935538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.935538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.935538 (E_RNA) where: Base-Base interactions energy: -402.561 where: short stacking energy: -148.725 Base-Backbone interact. energy: 2.459 local terms energy: -165.833146 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -693.788861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.788861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.788861 (E_RNA) where: Base-Base interactions energy: -398.087 where: short stacking energy: -155.261 Base-Backbone interact. energy: 1.159 local terms energy: -170.860986 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -696.599751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.599751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.599751 (E_RNA) where: Base-Base interactions energy: -402.110 where: short stacking energy: -158.130 Base-Backbone interact. energy: 1.085 local terms energy: -169.574832 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -688.878828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.878828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.878828 (E_RNA) where: Base-Base interactions energy: -397.828 where: short stacking energy: -154.370 Base-Backbone interact. energy: 0.782 local terms energy: -165.832788 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: -126.000 (S_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: 286 Temperature: 1.200000 Total energy: -680.608611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.608611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.608611 (E_RNA) where: Base-Base interactions energy: -393.718 where: short stacking energy: -152.375 Base-Backbone interact. energy: 0.905 local terms energy: -161.795910 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -683.659925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.659925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.659925 (E_RNA) where: Base-Base interactions energy: -398.957 where: short stacking energy: -155.276 Base-Backbone interact. energy: 3.269 local terms energy: -161.972127 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -10.834 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -687.229566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.229566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.229566 (E_RNA) where: Base-Base interactions energy: -397.906 where: short stacking energy: -155.995 Base-Backbone interact. energy: 1.420 local terms energy: -164.742990 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -676.079713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.079713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.079713 (E_RNA) where: Base-Base interactions energy: -388.968 where: short stacking energy: -148.037 Base-Backbone interact. energy: 1.311 local terms energy: -162.422514 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -700.409641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.409641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.409641 (E_RNA) where: Base-Base interactions energy: -407.220 where: short stacking energy: -156.079 Base-Backbone interact. energy: 0.591 local terms energy: -167.780136 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: -126.000 (S_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: 287 Temperature: 0.950000 Total energy: -692.950771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.950771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.750771 (E_RNA) where: Base-Base interactions energy: -404.597 where: short stacking energy: -159.090 Base-Backbone interact. energy: 1.977 local terms energy: -166.131112 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -696.888390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.888390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.888390 (E_RNA) where: Base-Base interactions energy: -401.191 where: short stacking energy: -160.945 Base-Backbone interact. energy: 1.444 local terms energy: -171.141381 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: -126.000 (S_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: 287 Temperature: 1.050000 Total energy: -696.496849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.496849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.496849 (E_RNA) where: Base-Base interactions energy: -403.072 where: short stacking energy: -158.974 Base-Backbone interact. energy: 1.454 local terms energy: -168.878829 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -690.092891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.092891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.092891 (E_RNA) where: Base-Base interactions energy: -401.915 where: short stacking energy: -155.115 Base-Backbone interact. energy: 0.967 local terms energy: -163.145128 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -678.974539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.974539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.974539 (E_RNA) where: Base-Base interactions energy: -396.163 where: short stacking energy: -153.943 Base-Backbone interact. energy: 1.369 local terms energy: -158.180257 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -688.333304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.333304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.333304 (E_RNA) where: Base-Base interactions energy: -395.127 where: short stacking energy: -152.162 Base-Backbone interact. energy: 1.388 local terms energy: -168.593708 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -677.130843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.130843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.130843 (E_RNA) where: Base-Base interactions energy: -390.628 where: short stacking energy: -147.367 Base-Backbone interact. energy: 1.629 local terms energy: -162.131788 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -678.282273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.282273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.282273 (E_RNA) where: Base-Base interactions energy: -389.698 where: short stacking energy: -147.148 Base-Backbone interact. energy: 1.965 local terms energy: -164.549183 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -672.879243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.879243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.679243 (E_RNA) where: Base-Base interactions energy: -387.691 where: short stacking energy: -148.601 Base-Backbone interact. energy: 1.816 local terms energy: -162.805025 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -696.394676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.394676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.394676 (E_RNA) where: Base-Base interactions energy: -403.865 where: short stacking energy: -157.175 Base-Backbone interact. energy: 1.376 local terms energy: -167.906153 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -699.513777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.513777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.513777 (E_RNA) where: Base-Base interactions energy: -407.408 where: short stacking energy: -158.704 Base-Backbone interact. energy: 2.069 local terms energy: -168.174016 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -697.527533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.527533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.527533 (E_RNA) where: Base-Base interactions energy: -404.717 where: short stacking energy: -160.420 Base-Backbone interact. energy: 1.460 local terms energy: -168.270034 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -698.341245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.341245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.341245 (E_RNA) where: Base-Base interactions energy: -403.991 where: short stacking energy: -158.390 Base-Backbone interact. energy: 1.387 local terms energy: -169.736657 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -684.120070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.120070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.120070 (E_RNA) where: Base-Base interactions energy: -394.477 where: short stacking energy: -154.968 Base-Backbone interact. energy: 1.467 local terms energy: -165.109873 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -691.963061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.963061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.963061 (E_RNA) where: Base-Base interactions energy: -399.862 where: short stacking energy: -146.787 Base-Backbone interact. energy: 1.625 local terms energy: -167.726563 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -676.676941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.676941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.676941 (E_RNA) where: Base-Base interactions energy: -387.663 where: short stacking energy: -150.228 Base-Backbone interact. energy: 1.448 local terms energy: -164.461020 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -685.384058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.384058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.384058 (E_RNA) where: Base-Base interactions energy: -399.058 where: short stacking energy: -156.034 Base-Backbone interact. energy: 1.043 local terms energy: -161.369202 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -687.424070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.424070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.424070 (E_RNA) where: Base-Base interactions energy: -397.771 where: short stacking energy: -152.999 Base-Backbone interact. energy: 0.986 local terms energy: -164.639466 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: -126.000 (S_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: 288 Temperature: 1.350000 Total energy: -688.986276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.986276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.986276 (E_RNA) where: Base-Base interactions energy: -406.737 where: short stacking energy: -154.971 Base-Backbone interact. energy: 1.393 local terms energy: -157.642349 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: -126.000 (S_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: 289 Temperature: 0.900000 Total energy: -696.441597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.441597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.441597 (E_RNA) where: Base-Base interactions energy: -403.477 where: short stacking energy: -154.816 Base-Backbone interact. energy: 1.437 local terms energy: -168.401746 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -699.437042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.437042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.437042 (E_RNA) where: Base-Base interactions energy: -407.302 where: short stacking energy: -155.632 Base-Backbone interact. energy: 1.457 local terms energy: -167.592169 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -697.400757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.400757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.400757 (E_RNA) where: Base-Base interactions energy: -407.931 where: short stacking energy: -160.709 Base-Backbone interact. energy: 2.687 local terms energy: -166.156022 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -693.986496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.986496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.986496 (E_RNA) where: Base-Base interactions energy: -405.046 where: short stacking energy: -153.550 Base-Backbone interact. energy: 2.166 local terms energy: -165.106554 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -689.308841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.308841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.108841 (E_RNA) where: Base-Base interactions energy: -398.080 where: short stacking energy: -150.277 Base-Backbone interact. energy: 0.157 local terms energy: -167.185713 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -691.121698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.121698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.121698 (E_RNA) where: Base-Base interactions energy: -404.143 where: short stacking energy: -150.893 Base-Backbone interact. energy: 1.649 local terms energy: -162.628030 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -684.712490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.712490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.712490 (E_RNA) where: Base-Base interactions energy: -394.831 where: short stacking energy: -155.594 Base-Backbone interact. energy: 1.808 local terms energy: -165.689784 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: -126.000 (S_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: 289 Temperature: 1.250000 Total energy: -683.283911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.283911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.283911 (E_RNA) where: Base-Base interactions energy: -395.065 where: short stacking energy: -152.653 Base-Backbone interact. energy: 1.477 local terms energy: -163.695612 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -691.642532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.642532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.642532 (E_RNA) where: Base-Base interactions energy: -405.556 where: short stacking energy: -156.646 Base-Backbone interact. energy: 1.400 local terms energy: -161.486624 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: -126.000 (S_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: 289 Temperature: 1.350000 Total energy: -692.152825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.152825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.152825 (E_RNA) where: Base-Base interactions energy: -402.081 where: short stacking energy: -155.023 Base-Backbone interact. energy: 1.413 local terms energy: -165.484506 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: -126.000 (S_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: 290 Temperature: 0.900000 Total energy: -704.200093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.200093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.200093 (E_RNA) where: Base-Base interactions energy: -408.043 where: short stacking energy: -155.339 Base-Backbone interact. energy: -0.575 local terms energy: -169.582332 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -699.991553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.991553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.991553 (E_RNA) where: Base-Base interactions energy: -407.482 where: short stacking energy: -159.376 Base-Backbone interact. energy: -0.221 local terms energy: -166.288665 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -688.749361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.749361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.749361 (E_RNA) where: Base-Base interactions energy: -398.325 where: short stacking energy: -148.236 Base-Backbone interact. energy: 1.371 local terms energy: -165.794579 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: -126.000 (S_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: 290 Temperature: 1.050000 Total energy: -697.564973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.564973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.564973 (E_RNA) where: Base-Base interactions energy: -406.624 where: short stacking energy: -157.356 Base-Backbone interact. energy: 1.194 local terms energy: -166.134432 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -690.158841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.158841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.158841 (E_RNA) where: Base-Base interactions energy: -403.702 where: short stacking energy: -153.030 Base-Backbone interact. energy: 1.380 local terms energy: -161.837252 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -10.601 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -685.196565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.196565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.196565 (E_RNA) where: Base-Base interactions energy: -395.007 where: short stacking energy: -156.102 Base-Backbone interact. energy: 1.457 local terms energy: -165.646234 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: -126.000 (S_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: 290 Temperature: 1.200000 Total energy: -686.568545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.568545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.568545 (E_RNA) where: Base-Base interactions energy: -404.598 where: short stacking energy: -151.637 Base-Backbone interact. energy: 1.722 local terms energy: -157.693444 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -687.668964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.668964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.668964 (E_RNA) where: Base-Base interactions energy: -398.587 where: short stacking energy: -157.128 Base-Backbone interact. energy: 1.473 local terms energy: -164.554990 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -680.310022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.310022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.310022 (E_RNA) where: Base-Base interactions energy: -392.984 where: short stacking energy: -154.039 Base-Backbone interact. energy: 1.429 local terms energy: -162.754873 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -12.103 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -681.299513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.299513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.299513 (E_RNA) where: Base-Base interactions energy: -392.688 where: short stacking energy: -154.279 Base-Backbone interact. energy: 0.838 local terms energy: -163.449757 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: -126.000 (S_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: 291 Temperature: 0.900000 Total energy: -703.051873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.051873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.051873 (E_RNA) where: Base-Base interactions energy: -407.143 where: short stacking energy: -157.651 Base-Backbone interact. energy: 0.768 local terms energy: -170.676823 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -700.512172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.512172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.512172 (E_RNA) where: Base-Base interactions energy: -407.049 where: short stacking energy: -158.247 Base-Backbone interact. energy: 0.410 local terms energy: -167.873705 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -692.449409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.449409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.449409 (E_RNA) where: Base-Base interactions energy: -402.195 where: short stacking energy: -154.267 Base-Backbone interact. energy: 1.448 local terms energy: -165.701558 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: -126.000 (S_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: 291 Temperature: 1.050000 Total energy: -699.056923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.056923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.056923 (E_RNA) where: Base-Base interactions energy: -404.461 where: short stacking energy: -158.847 Base-Backbone interact. energy: 0.425 local terms energy: -169.020086 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -695.152946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.152946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.152946 (E_RNA) where: Base-Base interactions energy: -403.479 where: short stacking energy: -148.433 Base-Backbone interact. energy: 1.322 local terms energy: -166.995112 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: -126.000 (S_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: 291 Temperature: 1.150000 Total energy: -677.047634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.047634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.047634 (E_RNA) where: Base-Base interactions energy: -392.550 where: short stacking energy: -142.535 Base-Backbone interact. energy: 1.911 local terms energy: -160.409215 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -677.330730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.330730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.330730 (E_RNA) where: Base-Base interactions energy: -390.901 where: short stacking energy: -151.935 Base-Backbone interact. energy: 0.905 local terms energy: -161.333958 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -679.285169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.285169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.285169 (E_RNA) where: Base-Base interactions energy: -389.694 where: short stacking energy: -150.289 Base-Backbone interact. energy: 1.915 local terms energy: -165.506430 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -677.499561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.499561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.499561 (E_RNA) where: Base-Base interactions energy: -392.939 where: short stacking energy: -154.483 Base-Backbone interact. energy: 2.345 local terms energy: -160.905604 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -671.441017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.441017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.441017 (E_RNA) where: Base-Base interactions energy: -387.764 where: short stacking energy: -152.943 Base-Backbone interact. energy: 0.987 local terms energy: -158.663722 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -707.818958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.818958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.818958 (E_RNA) where: Base-Base interactions energy: -411.273 where: short stacking energy: -157.717 Base-Backbone interact. energy: 0.260 local terms energy: -170.806105 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -44.255 Dist. restrs. and SS energy: -126.000 (S_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: 292 Temperature: 0.950000 Total energy: -701.027754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.027754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.027754 (E_RNA) where: Base-Base interactions energy: -403.356 where: short stacking energy: -158.567 Base-Backbone interact. energy: 1.161 local terms energy: -172.833411 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -691.159298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.159298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.159298 (E_RNA) where: Base-Base interactions energy: -398.413 where: short stacking energy: -157.174 Base-Backbone interact. energy: 1.427 local terms energy: -168.173477 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -687.747934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.747934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.747934 (E_RNA) where: Base-Base interactions energy: -397.842 where: short stacking energy: -152.389 Base-Backbone interact. energy: 1.458 local terms energy: -165.363773 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -695.452012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.452012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.452012 (E_RNA) where: Base-Base interactions energy: -408.479 where: short stacking energy: -147.300 Base-Backbone interact. energy: 0.367 local terms energy: -161.340333 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: -126.000 (S_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: 292 Temperature: 1.150000 Total energy: -681.778957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.778957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.578957 (E_RNA) where: Base-Base interactions energy: -394.035 where: short stacking energy: -147.731 Base-Backbone interact. energy: 1.466 local terms energy: -165.009346 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -691.431156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.431156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.431156 (E_RNA) where: Base-Base interactions energy: -404.407 where: short stacking energy: -157.628 Base-Backbone interact. energy: 1.448 local terms energy: -162.471928 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -692.433743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.433743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.433743 (E_RNA) where: Base-Base interactions energy: -402.175 where: short stacking energy: -156.884 Base-Backbone interact. energy: 1.440 local terms energy: -165.698864 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -690.313068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.313068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.313068 (E_RNA) where: Base-Base interactions energy: -399.836 where: short stacking energy: -156.109 Base-Backbone interact. energy: 1.461 local terms energy: -165.938064 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -671.342686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.342686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.342686 (E_RNA) where: Base-Base interactions energy: -380.297 where: short stacking energy: -141.649 Base-Backbone interact. energy: 0.931 local terms energy: -165.976331 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -700.875791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.875791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.875791 (E_RNA) where: Base-Base interactions energy: -409.788 where: short stacking energy: -158.918 Base-Backbone interact. energy: 1.020 local terms energy: -166.108048 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -685.782503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.782503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.782503 (E_RNA) where: Base-Base interactions energy: -397.708 where: short stacking energy: -150.629 Base-Backbone interact. energy: 0.138 local terms energy: -162.211727 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -699.676504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.676504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.676504 (E_RNA) where: Base-Base interactions energy: -405.693 where: short stacking energy: -150.570 Base-Backbone interact. energy: 1.443 local terms energy: -169.426196 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -694.178488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.178488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.178488 (E_RNA) where: Base-Base interactions energy: -402.043 where: short stacking energy: -157.855 Base-Backbone interact. energy: 1.440 local terms energy: -167.575186 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -688.142146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.142146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.142146 (E_RNA) where: Base-Base interactions energy: -399.633 where: short stacking energy: -156.375 Base-Backbone interact. energy: 1.719 local terms energy: -164.228441 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -11.249 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -682.371466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.371466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.371466 (E_RNA) where: Base-Base interactions energy: -391.636 where: short stacking energy: -149.653 Base-Backbone interact. energy: 1.429 local terms energy: -166.164615 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: -126.000 (S_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: 293 Temperature: 1.200000 Total energy: -693.407788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.407788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.407788 (E_RNA) where: Base-Base interactions energy: -400.600 where: short stacking energy: -155.443 Base-Backbone interact. energy: 1.450 local terms energy: -168.258334 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -688.209930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.209930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.009930 (E_RNA) where: Base-Base interactions energy: -400.297 where: short stacking energy: -148.153 Base-Backbone interact. energy: 1.273 local terms energy: -164.986250 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -675.988380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.988380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.988380 (E_RNA) where: Base-Base interactions energy: -385.211 where: short stacking energy: -148.905 Base-Backbone interact. energy: 1.151 local terms energy: -165.927782 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -672.544922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.544922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.544922 (E_RNA) where: Base-Base interactions energy: -386.658 where: short stacking energy: -150.487 Base-Backbone interact. energy: 1.532 local terms energy: -161.418987 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -698.939999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.939999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.939999 (E_RNA) where: Base-Base interactions energy: -410.952 where: short stacking energy: -158.490 Base-Backbone interact. energy: 1.461 local terms energy: -163.448474 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -698.191810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.191810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.191810 (E_RNA) where: Base-Base interactions energy: -403.663 where: short stacking energy: -155.096 Base-Backbone interact. energy: 0.997 local terms energy: -169.526425 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -699.142427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.142427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.142427 (E_RNA) where: Base-Base interactions energy: -407.904 where: short stacking energy: -154.831 Base-Backbone interact. energy: 1.443 local terms energy: -166.682067 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: -126.000 (S_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: 294 Temperature: 1.050000 Total energy: -692.842866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.842866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.842866 (E_RNA) where: Base-Base interactions energy: -397.687 where: short stacking energy: -151.484 Base-Backbone interact. energy: 1.196 local terms energy: -170.352031 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: -126.000 (S_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: 294 Temperature: 1.100000 Total energy: -688.386620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.386620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.386620 (E_RNA) where: Base-Base interactions energy: -396.203 where: short stacking energy: -155.573 Base-Backbone interact. energy: 1.425 local terms energy: -167.608354 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -691.248694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.248694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.248694 (E_RNA) where: Base-Base interactions energy: -398.770 where: short stacking energy: -155.360 Base-Backbone interact. energy: 1.419 local terms energy: -167.897692 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: -126.000 (S_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: 294 Temperature: 1.200000 Total energy: -695.661147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.661147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.661147 (E_RNA) where: Base-Base interactions energy: -406.646 where: short stacking energy: -152.795 Base-Backbone interact. energy: 1.428 local terms energy: -164.443106 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -682.515602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.515602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.515602 (E_RNA) where: Base-Base interactions energy: -394.030 where: short stacking energy: -149.269 Base-Backbone interact. energy: 1.328 local terms energy: -163.814068 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -684.958302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.958302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.958302 (E_RNA) where: Base-Base interactions energy: -397.538 where: short stacking energy: -153.717 Base-Backbone interact. energy: 1.302 local terms energy: -162.722262 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -679.197126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.197126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.197126 (E_RNA) where: Base-Base interactions energy: -394.294 where: short stacking energy: -149.508 Base-Backbone interact. energy: 1.406 local terms energy: -160.308697 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -702.327522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.327522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.327522 (E_RNA) where: Base-Base interactions energy: -410.392 where: short stacking energy: -159.399 Base-Backbone interact. energy: 0.383 local terms energy: -166.318298 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -699.334748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.334748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.334748 (E_RNA) where: Base-Base interactions energy: -405.976 where: short stacking energy: -155.213 Base-Backbone interact. energy: 1.426 local terms energy: -168.785082 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -10.862 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -696.138212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.138212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.138212 (E_RNA) where: Base-Base interactions energy: -404.094 where: short stacking energy: -159.580 Base-Backbone interact. energy: 1.192 local terms energy: -167.235954 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: -126.000 (S_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: 295 Temperature: 1.050000 Total energy: -687.057070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.057070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.057070 (E_RNA) where: Base-Base interactions energy: -396.811 where: short stacking energy: -149.495 Base-Backbone interact. energy: 1.390 local terms energy: -165.636211 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -693.363945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.363945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.363945 (E_RNA) where: Base-Base interactions energy: -402.096 where: short stacking energy: -150.078 Base-Backbone interact. energy: 1.440 local terms energy: -166.708101 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -685.707947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.707947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.707947 (E_RNA) where: Base-Base interactions energy: -394.694 where: short stacking energy: -151.878 Base-Backbone interact. energy: 1.234 local terms energy: -166.247041 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: -126.000 (S_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: 295 Temperature: 1.200000 Total energy: -685.557483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.557483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.557483 (E_RNA) where: Base-Base interactions energy: -392.307 where: short stacking energy: -160.343 Base-Backbone interact. energy: 0.606 local terms energy: -167.857272 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -674.981522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.981522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.981522 (E_RNA) where: Base-Base interactions energy: -389.349 where: short stacking energy: -143.595 Base-Backbone interact. energy: 1.491 local terms energy: -161.123471 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: -126.000 (S_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: 295 Temperature: 1.300000 Total energy: -686.259085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.259085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.259085 (E_RNA) where: Base-Base interactions energy: -395.746 where: short stacking energy: -153.253 Base-Backbone interact. energy: 0.513 local terms energy: -165.026333 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -673.784529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.784529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.584529 (E_RNA) where: Base-Base interactions energy: -388.760 where: short stacking energy: -148.121 Base-Backbone interact. energy: 1.099 local terms energy: -161.923320 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -702.422879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.422879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.422879 (E_RNA) where: Base-Base interactions energy: -405.196 where: short stacking energy: -162.087 Base-Backbone interact. energy: 1.454 local terms energy: -172.680539 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -690.821782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.821782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.821782 (E_RNA) where: Base-Base interactions energy: -399.152 where: short stacking energy: -155.770 Base-Backbone interact. energy: 1.434 local terms energy: -167.103070 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -705.802910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.802910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.802910 (E_RNA) where: Base-Base interactions energy: -411.716 where: short stacking energy: -157.516 Base-Backbone interact. energy: -0.319 local terms energy: -167.768151 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: -126.000 (S_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: 296 Temperature: 1.050000 Total energy: -694.873224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.873224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.873224 (E_RNA) where: Base-Base interactions energy: -407.715 where: short stacking energy: -151.258 Base-Backbone interact. energy: 1.404 local terms energy: -162.561967 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: -126.000 (S_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: -695.352309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.352309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.352309 (E_RNA) where: Base-Base interactions energy: -402.915 where: short stacking energy: -158.386 Base-Backbone interact. energy: 1.293 local terms energy: -167.730740 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -684.791025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.791025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.791025 (E_RNA) where: Base-Base interactions energy: -399.542 where: short stacking energy: -153.895 Base-Backbone interact. energy: 1.462 local terms energy: -160.711105 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -11.844 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -686.894573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.894573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.894573 (E_RNA) where: Base-Base interactions energy: -396.412 where: short stacking energy: -149.660 Base-Backbone interact. energy: 1.362 local terms energy: -165.844214 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: -126.000 (S_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: 296 Temperature: 1.250000 Total energy: -682.026456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.026456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.026456 (E_RNA) where: Base-Base interactions energy: -392.492 where: short stacking energy: -145.981 Base-Backbone interact. energy: 0.973 local terms energy: -164.507504 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -689.120516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.120516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.120516 (E_RNA) where: Base-Base interactions energy: -397.780 where: short stacking energy: -156.628 Base-Backbone interact. energy: 1.434 local terms energy: -166.774273 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: -126.000 (S_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: 296 Temperature: 1.350000 Total energy: -678.012614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.012614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.012614 (E_RNA) where: Base-Base interactions energy: -392.923 where: short stacking energy: -148.350 Base-Backbone interact. energy: 1.383 local terms energy: -160.472514 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -700.511115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.511115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.511115 (E_RNA) where: Base-Base interactions energy: -406.802 where: short stacking energy: -151.839 Base-Backbone interact. energy: 1.404 local terms energy: -169.113626 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -688.840803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.840803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.840803 (E_RNA) where: Base-Base interactions energy: -401.518 where: short stacking energy: -152.277 Base-Backbone interact. energy: 1.473 local terms energy: -162.795795 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -693.727860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.727860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.727860 (E_RNA) where: Base-Base interactions energy: -399.805 where: short stacking energy: -155.993 Base-Backbone interact. energy: 1.444 local terms energy: -169.366613 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: -126.000 (S_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: -696.123444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.123444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.123444 (E_RNA) where: Base-Base interactions energy: -403.674 where: short stacking energy: -158.670 Base-Backbone interact. energy: 1.855 local terms energy: -168.304216 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -685.283505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.283505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.283505 (E_RNA) where: Base-Base interactions energy: -398.556 where: short stacking energy: -150.782 Base-Backbone interact. energy: 1.235 local terms energy: -161.962689 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: -126.000 (S_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: -693.993469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.993469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.993469 (E_RNA) where: Base-Base interactions energy: -405.131 where: short stacking energy: -158.192 Base-Backbone interact. energy: 2.037 local terms energy: -164.899883 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: -126.000 (S_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: 297 Temperature: 1.200000 Total energy: -685.300769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.300769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.300769 (E_RNA) where: Base-Base interactions energy: -399.072 where: short stacking energy: -154.220 Base-Backbone interact. energy: 1.464 local terms energy: -161.692233 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -674.901190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.901190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.901190 (E_RNA) where: Base-Base interactions energy: -389.756 where: short stacking energy: -151.449 Base-Backbone interact. energy: 1.478 local terms energy: -160.623959 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -673.126555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.126555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.926555 (E_RNA) where: Base-Base interactions energy: -393.749 where: short stacking energy: -153.159 Base-Backbone interact. energy: 1.297 local terms energy: -156.475172 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -681.033222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.033222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.033222 (E_RNA) where: Base-Base interactions energy: -387.407 where: short stacking energy: -151.898 Base-Backbone interact. energy: 1.456 local terms energy: -169.082952 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -686.186912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.186912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.186912 (E_RNA) where: Base-Base interactions energy: -395.353 where: short stacking energy: -150.684 Base-Backbone interact. energy: 1.418 local terms energy: -166.251743 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -696.956510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.956510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.956510 (E_RNA) where: Base-Base interactions energy: -404.951 where: short stacking energy: -150.461 Base-Backbone interact. energy: 1.246 local terms energy: -167.251041 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -688.222762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.222762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.222762 (E_RNA) where: Base-Base interactions energy: -399.057 where: short stacking energy: -153.548 Base-Backbone interact. energy: 1.403 local terms energy: -164.569281 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: -126.000 (S_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: 298 Temperature: 1.050000 Total energy: -687.805956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.805956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.805956 (E_RNA) where: Base-Base interactions energy: -400.920 where: short stacking energy: -151.495 Base-Backbone interact. energy: 1.340 local terms energy: -162.226071 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -11.820 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: -126.000 (S_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: -683.884011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.884011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.884011 (E_RNA) where: Base-Base interactions energy: -401.612 where: short stacking energy: -153.147 Base-Backbone interact. energy: 1.438 local terms energy: -157.709791 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -675.600167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.600167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.400167 (E_RNA) where: Base-Base interactions energy: -386.286 where: short stacking energy: -147.958 Base-Backbone interact. energy: 1.474 local terms energy: -166.587364 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -688.460723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.460723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.460723 (E_RNA) where: Base-Base interactions energy: -398.832 where: short stacking energy: -151.709 Base-Backbone interact. energy: 1.383 local terms energy: -165.011720 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: -126.000 (S_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: 298 Temperature: 1.250000 Total energy: -680.096862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.096862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.096862 (E_RNA) where: Base-Base interactions energy: -392.124 where: short stacking energy: -150.219 Base-Backbone interact. energy: 2.746 local terms energy: -164.718889 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: -126.000 (S_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: 298 Temperature: 1.300000 Total energy: -676.753649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.753649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.753649 (E_RNA) where: Base-Base interactions energy: -388.247 where: short stacking energy: -142.777 Base-Backbone interact. energy: 2.974 local terms energy: -165.480852 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -680.278714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.278714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.278714 (E_RNA) where: Base-Base interactions energy: -392.826 where: short stacking energy: -144.093 Base-Backbone interact. energy: 1.346 local terms energy: -162.798690 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -686.546436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.546436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.546436 (E_RNA) where: Base-Base interactions energy: -399.605 where: short stacking energy: -147.827 Base-Backbone interact. energy: 1.483 local terms energy: -162.424881 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: -126.000 (S_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: 299 Temperature: 0.950000 Total energy: -688.637770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.637770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.637770 (E_RNA) where: Base-Base interactions energy: -397.077 where: short stacking energy: -150.091 Base-Backbone interact. energy: 1.463 local terms energy: -167.024132 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -699.692565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.692565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.692565 (E_RNA) where: Base-Base interactions energy: -410.223 where: short stacking energy: -157.475 Base-Backbone interact. energy: 2.169 local terms energy: -165.638832 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: -126.000 (S_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: -688.156720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.156720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.156720 (E_RNA) where: Base-Base interactions energy: -395.179 where: short stacking energy: -153.369 Base-Backbone interact. energy: 1.447 local terms energy: -168.424680 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: -126.000 (S_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: 299 Temperature: 1.100000 Total energy: -692.013055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.013055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.013055 (E_RNA) where: Base-Base interactions energy: -401.194 where: short stacking energy: -156.080 Base-Backbone interact. energy: 1.450 local terms energy: -166.268310 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -689.762532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.762532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.762532 (E_RNA) where: Base-Base interactions energy: -397.704 where: short stacking energy: -156.090 Base-Backbone interact. energy: 1.466 local terms energy: -167.524571 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -675.518011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.518011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.518011 (E_RNA) where: Base-Base interactions energy: -384.978 where: short stacking energy: -147.501 Base-Backbone interact. energy: 1.386 local terms energy: -165.925459 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -685.304228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.304228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.304228 (E_RNA) where: Base-Base interactions energy: -393.492 where: short stacking energy: -155.009 Base-Backbone interact. energy: 1.439 local terms energy: -167.250441 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: -126.000 (S_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: 299 Temperature: 1.300000 Total energy: -682.793953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.793953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.793953 (E_RNA) where: Base-Base interactions energy: -396.250 where: short stacking energy: -145.304 Base-Backbone interact. energy: 1.487 local terms energy: -162.031313 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -675.857580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.857580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.457580 (E_RNA) where: Base-Base interactions energy: -396.954 where: short stacking energy: -144.996 Base-Backbone interact. energy: 2.435 local terms energy: -158.939114 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -690.551746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.551746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.551746 (E_RNA) where: Base-Base interactions energy: -399.455 where: short stacking energy: -156.310 Base-Backbone interact. energy: 1.431 local terms energy: -166.527903 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -695.844473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.844473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.844473 (E_RNA) where: Base-Base interactions energy: -405.510 where: short stacking energy: -157.029 Base-Backbone interact. energy: 1.458 local terms energy: -165.792151 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: -126.000 (S_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: 300 Temperature: 1.000000 Total energy: -703.837765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.837765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.837765 (E_RNA) where: Base-Base interactions energy: -409.839 where: short stacking energy: -158.845 Base-Backbone interact. energy: 1.437 local terms energy: -169.435977 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -693.285135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.285135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.285135 (E_RNA) where: Base-Base interactions energy: -400.517 where: short stacking energy: -159.241 Base-Backbone interact. energy: 1.163 local terms energy: -167.931708 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: -126.000 (S_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: 300 Temperature: 1.100000 Total energy: -701.854430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.854430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.654430 (E_RNA) where: Base-Base interactions energy: -411.558 where: short stacking energy: -149.456 Base-Backbone interact. energy: 0.833 local terms energy: -166.929843 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -681.050802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.050802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.050802 (E_RNA) where: Base-Base interactions energy: -391.715 where: short stacking energy: -150.273 Base-Backbone interact. energy: 1.418 local terms energy: -164.753446 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -689.698356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.698356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.698356 (E_RNA) where: Base-Base interactions energy: -401.056 where: short stacking energy: -149.195 Base-Backbone interact. energy: 1.426 local terms energy: -164.068215 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -691.357063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.357063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.357063 (E_RNA) where: Base-Base interactions energy: -398.700 where: short stacking energy: -150.291 Base-Backbone interact. energy: 1.428 local terms energy: -168.085226 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -693.222107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.222107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.222107 (E_RNA) where: Base-Base interactions energy: -404.195 where: short stacking energy: -154.331 Base-Backbone interact. energy: 1.046 local terms energy: -164.072294 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: -126.000 (S_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: 300 Temperature: 1.350000 Total energy: -675.138126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.138126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.138126 (E_RNA) where: Base-Base interactions energy: -392.861 where: short stacking energy: -146.915 Base-Backbone interact. energy: 1.426 local terms energy: -157.702802 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -11.567 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: -126.000 (S_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: 301 Temperature: 0.900000 Total energy: -692.347723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.347723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.347723 (E_RNA) where: Base-Base interactions energy: -398.268 where: short stacking energy: -157.343 Base-Backbone interact. energy: 1.423 local terms energy: -169.502006 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: -126.000 (S_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: 301 Temperature: 0.950000 Total energy: -699.886802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.886802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.886802 (E_RNA) where: Base-Base interactions energy: -407.359 where: short stacking energy: -154.247 Base-Backbone interact. energy: 1.066 local terms energy: -167.593859 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -689.818416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.818416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.818416 (E_RNA) where: Base-Base interactions energy: -401.260 where: short stacking energy: -156.546 Base-Backbone interact. energy: 1.237 local terms energy: -163.795350 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: -126.000 (S_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: 301 Temperature: 1.050000 Total energy: -706.125264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.125264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.125264 (E_RNA) where: Base-Base interactions energy: -414.410 where: short stacking energy: -155.892 Base-Backbone interact. energy: 0.775 local terms energy: -166.490323 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -688.000600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.000600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.000600 (E_RNA) where: Base-Base interactions energy: -399.644 where: short stacking energy: -151.009 Base-Backbone interact. energy: 1.382 local terms energy: -163.738141 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -681.044450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.044450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.044450 (E_RNA) where: Base-Base interactions energy: -393.621 where: short stacking energy: -150.042 Base-Backbone interact. energy: 1.774 local terms energy: -163.197051 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: -126.000 (S_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: 301 Temperature: 1.200000 Total energy: -686.513549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.513549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.513549 (E_RNA) where: Base-Base interactions energy: -395.047 where: short stacking energy: -155.121 Base-Backbone interact. energy: 1.414 local terms energy: -166.880213 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: -126.000 (S_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: 301 Temperature: 1.250000 Total energy: -683.664840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.664840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.664840 (E_RNA) where: Base-Base interactions energy: -394.867 where: short stacking energy: -154.210 Base-Backbone interact. energy: 1.464 local terms energy: -164.261222 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -681.221619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.221619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.221619 (E_RNA) where: Base-Base interactions energy: -397.418 where: short stacking energy: -154.652 Base-Backbone interact. energy: 3.170 local terms energy: -160.973613 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: -126.000 (S_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: 301 Temperature: 1.350000 Total energy: -671.905572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.905572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.905572 (E_RNA) where: Base-Base interactions energy: -393.671 where: short stacking energy: -143.011 Base-Backbone interact. energy: 1.273 local terms energy: -153.507060 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: -126.000 (S_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: 302 Temperature: 0.900000 Total energy: -696.981118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.981118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.981118 (E_RNA) where: Base-Base interactions energy: -406.721 where: short stacking energy: -152.459 Base-Backbone interact. energy: 2.702 local terms energy: -166.962021 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: -126.000 (S_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: 302 Temperature: 0.950000 Total energy: -685.005453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.005453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.005453 (E_RNA) where: Base-Base interactions energy: -393.594 where: short stacking energy: -155.416 Base-Backbone interact. energy: 1.335 local terms energy: -166.746407 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: -126.000 (S_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: 302 Temperature: 1.000000 Total energy: -702.053260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.053260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.053260 (E_RNA) where: Base-Base interactions energy: -409.755 where: short stacking energy: -153.330 Base-Backbone interact. energy: 3.084 local terms energy: -169.382550 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -693.619887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.619887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.619887 (E_RNA) where: Base-Base interactions energy: -404.160 where: short stacking energy: -155.769 Base-Backbone interact. energy: 1.119 local terms energy: -164.578475 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -693.973553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.973553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.973553 (E_RNA) where: Base-Base interactions energy: -399.429 where: short stacking energy: -152.469 Base-Backbone interact. energy: 1.429 local terms energy: -169.973985 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -686.664835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.664835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.664835 (E_RNA) where: Base-Base interactions energy: -394.148 where: short stacking energy: -152.117 Base-Backbone interact. energy: 1.360 local terms energy: -167.877398 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: -126.000 (S_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: 302 Temperature: 1.200000 Total energy: -672.631697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.631697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.631697 (E_RNA) where: Base-Base interactions energy: -391.052 where: short stacking energy: -142.424 Base-Backbone interact. energy: 1.231 local terms energy: -156.810678 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: -126.000 (S_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: 302 Temperature: 1.250000 Total energy: -674.530675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.530675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.530675 (E_RNA) where: Base-Base interactions energy: -388.270 where: short stacking energy: -142.946 Base-Backbone interact. energy: 1.384 local terms energy: -161.644856 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: -126.000 (S_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: 302 Temperature: 1.300000 Total energy: -684.469241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.469241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.469241 (E_RNA) where: Base-Base interactions energy: -391.681 where: short stacking energy: -155.686 Base-Backbone interact. energy: 1.498 local terms energy: -168.286483 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: -126.000 (S_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: 302 Temperature: 1.350000 Total energy: -672.103993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.103993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.103993 (E_RNA) where: Base-Base interactions energy: -387.595 where: short stacking energy: -151.406 Base-Backbone interact. energy: 1.464 local terms energy: -159.972134 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: -126.000 (S_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: 303 Temperature: 0.900000 Total energy: -700.585027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.585027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.585027 (E_RNA) where: Base-Base interactions energy: -407.346 where: short stacking energy: -157.731 Base-Backbone interact. energy: 0.826 local terms energy: -168.064964 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -699.404646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.404646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.404646 (E_RNA) where: Base-Base interactions energy: -410.028 where: short stacking energy: -158.219 Base-Backbone interact. energy: 1.699 local terms energy: -165.075555 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -686.070671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.070671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.070671 (E_RNA) where: Base-Base interactions energy: -394.493 where: short stacking energy: -150.649 Base-Backbone interact. energy: 1.142 local terms energy: -166.720089 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -695.144991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.144991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.144991 (E_RNA) where: Base-Base interactions energy: -401.502 where: short stacking energy: -153.962 Base-Backbone interact. energy: 1.281 local terms energy: -168.923282 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -693.692264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.692264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.692264 (E_RNA) where: Base-Base interactions energy: -402.921 where: short stacking energy: -153.633 Base-Backbone interact. energy: 1.395 local terms energy: -166.166251 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: -126.000 (S_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: 303 Temperature: 1.150000 Total energy: -687.762734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.762734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.762734 (E_RNA) where: Base-Base interactions energy: -395.758 where: short stacking energy: -155.813 Base-Backbone interact. energy: 2.358 local terms energy: -168.362040 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: -126.000 (S_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: 303 Temperature: 1.200000 Total energy: -689.685582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.685582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.685582 (E_RNA) where: Base-Base interactions energy: -393.114 where: short stacking energy: -157.922 Base-Backbone interact. energy: 1.439 local terms energy: -172.010190 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: -126.000 (S_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: 303 Temperature: 1.250000 Total energy: -677.706373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.706373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.706373 (E_RNA) where: Base-Base interactions energy: -393.278 where: short stacking energy: -151.237 Base-Backbone interact. energy: 1.413 local terms energy: -159.840806 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -678.452376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.452376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.452376 (E_RNA) where: Base-Base interactions energy: -390.318 where: short stacking energy: -151.113 Base-Backbone interact. energy: 0.495 local terms energy: -162.629286 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: -126.000 (S_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: 303 Temperature: 1.350000 Total energy: -681.274373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.274373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.274373 (E_RNA) where: Base-Base interactions energy: -395.131 where: short stacking energy: -147.222 Base-Backbone interact. energy: 1.748 local terms energy: -161.891244 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -11.544 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: -126.000 (S_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: 304 Temperature: 0.900000 Total energy: -702.582190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.582190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.582190 (E_RNA) where: Base-Base interactions energy: -411.331 where: short stacking energy: -158.803 Base-Backbone interact. energy: 0.915 local terms energy: -166.166199 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: -126.000 (S_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: 304 Temperature: 0.950000 Total energy: -698.285645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.285645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.285645 (E_RNA) where: Base-Base interactions energy: -404.090 where: short stacking energy: -156.297 Base-Backbone interact. energy: 0.715 local terms energy: -168.910231 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: -126.000 (S_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: 304 Temperature: 1.000000 Total energy: -694.709030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.709030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.709030 (E_RNA) where: Base-Base interactions energy: -407.167 where: short stacking energy: -148.135 Base-Backbone interact. energy: 4.148 local terms energy: -165.690107 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: -126.000 (S_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: 304 Temperature: 1.050000 Total energy: -680.056830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.056830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.056830 (E_RNA) where: Base-Base interactions energy: -396.640 where: short stacking energy: -144.109 Base-Backbone interact. energy: 0.926 local terms energy: -158.342913 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: -126.000 (S_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: 304 Temperature: 1.100000 Total energy: -692.411866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.411866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.211866 (E_RNA) where: Base-Base interactions energy: -404.681 where: short stacking energy: -155.745 Base-Backbone interact. energy: 1.409 local terms energy: -164.940621 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -695.612986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.612986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.612986 (E_RNA) where: Base-Base interactions energy: -406.606 where: short stacking energy: -150.802 Base-Backbone interact. energy: 1.158 local terms energy: -164.165624 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: -126.000 (S_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: 304 Temperature: 1.200000 Total energy: -675.620306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.620306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.420306 (E_RNA) where: Base-Base interactions energy: -390.871 where: short stacking energy: -149.415 Base-Backbone interact. energy: 1.467 local terms energy: -162.017013 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -673.903653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.903653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.903653 (E_RNA) where: Base-Base interactions energy: -388.241 where: short stacking energy: -149.732 Base-Backbone interact. energy: 1.235 local terms energy: -160.896929 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -677.617433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.617433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.617433 (E_RNA) where: Base-Base interactions energy: -391.819 where: short stacking energy: -150.753 Base-Backbone interact. energy: 1.810 local terms energy: -161.609422 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: -126.000 (S_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: -677.656852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.656852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.656852 (E_RNA) where: Base-Base interactions energy: -397.831 where: short stacking energy: -151.186 Base-Backbone interact. energy: 1.117 local terms energy: -154.942068 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: -126.000 (S_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: 305 Temperature: 0.900000 Total energy: -704.881376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.881376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.881376 (E_RNA) where: Base-Base interactions energy: -412.747 where: short stacking energy: -158.935 Base-Backbone interact. energy: 0.258 local terms energy: -166.391834 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: -126.000 (S_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: 305 Temperature: 0.950000 Total energy: -698.884892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.884892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.884892 (E_RNA) where: Base-Base interactions energy: -406.847 where: short stacking energy: -155.413 Base-Backbone interact. energy: 1.443 local terms energy: -167.480568 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: -126.000 (S_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: 305 Temperature: 1.000000 Total energy: -695.667189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.667189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.667189 (E_RNA) where: Base-Base interactions energy: -407.884 where: short stacking energy: -159.498 Base-Backbone interact. energy: 1.445 local terms energy: -163.227837 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: -126.000 (S_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: 305 Temperature: 1.050000 Total energy: -690.141391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.141391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.141391 (E_RNA) where: Base-Base interactions energy: -400.134 where: short stacking energy: -155.555 Base-Backbone interact. energy: 0.656 local terms energy: -164.662666 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: -126.000 (S_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: 305 Temperature: 1.100000 Total energy: -689.008100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.008100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.008100 (E_RNA) where: Base-Base interactions energy: -400.897 where: short stacking energy: -150.647 Base-Backbone interact. energy: 1.423 local terms energy: -163.534379 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -681.579278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.579278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.579278 (E_RNA) where: Base-Base interactions energy: -397.036 where: short stacking energy: -153.824 Base-Backbone interact. energy: 1.403 local terms energy: -159.947015 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -10.924 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: -126.000 (S_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: 305 Temperature: 1.200000 Total energy: -685.060104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.060104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.060104 (E_RNA) where: Base-Base interactions energy: -398.701 where: short stacking energy: -150.308 Base-Backbone interact. energy: 0.889 local terms energy: -161.248622 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -684.733152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.733152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.733152 (E_RNA) where: Base-Base interactions energy: -402.528 where: short stacking energy: -155.142 Base-Backbone interact. energy: 1.470 local terms energy: -157.675221 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: -126.000 (S_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: 305 Temperature: 1.300000 Total energy: -685.065230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.065230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.065230 (E_RNA) where: Base-Base interactions energy: -397.206 where: short stacking energy: -152.169 Base-Backbone interact. energy: 3.390 local terms energy: -165.249296 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: -126.000 (S_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: -686.916626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.916626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.916626 (E_RNA) where: Base-Base interactions energy: -399.844 where: short stacking energy: -155.500 Base-Backbone interact. energy: 1.498 local terms energy: -162.569716 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -697.568565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.568565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.568565 (E_RNA) where: Base-Base interactions energy: -408.240 where: short stacking energy: -151.718 Base-Backbone interact. energy: 1.441 local terms energy: -164.769058 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -698.309868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.309868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.309868 (E_RNA) where: Base-Base interactions energy: -405.637 where: short stacking energy: -158.718 Base-Backbone interact. energy: 2.235 local terms energy: -168.908363 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -689.456421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.456421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.456421 (E_RNA) where: Base-Base interactions energy: -401.646 where: short stacking energy: -158.691 Base-Backbone interact. energy: 1.336 local terms energy: -163.146585 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: -126.000 (S_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: 306 Temperature: 1.050000 Total energy: -687.805076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.805076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.805076 (E_RNA) where: Base-Base interactions energy: -399.269 where: short stacking energy: -155.913 Base-Backbone interact. energy: 1.453 local terms energy: -163.988794 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -694.314939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.314939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.314939 (E_RNA) where: Base-Base interactions energy: -401.433 where: short stacking energy: -158.006 Base-Backbone interact. energy: 1.070 local terms energy: -167.951374 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -690.224773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.224773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.224773 (E_RNA) where: Base-Base interactions energy: -398.173 where: short stacking energy: -156.430 Base-Backbone interact. energy: 3.692 local terms energy: -169.744222 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: -126.000 (S_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: 306 Temperature: 1.200000 Total energy: -681.901761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.901761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.901761 (E_RNA) where: Base-Base interactions energy: -399.700 where: short stacking energy: -152.820 Base-Backbone interact. energy: 1.475 local terms energy: -157.676801 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: -126.000 (S_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: -682.626293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.626293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.626293 (E_RNA) where: Base-Base interactions energy: -395.800 where: short stacking energy: -146.163 Base-Backbone interact. energy: 0.760 local terms energy: -161.586276 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -677.180414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.180414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.180414 (E_RNA) where: Base-Base interactions energy: -384.697 where: short stacking energy: -146.862 Base-Backbone interact. energy: 1.374 local terms energy: -167.857606 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: -126.000 (S_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: 306 Temperature: 1.350000 Total energy: -679.113796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.113796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.113796 (E_RNA) where: Base-Base interactions energy: -397.437 where: short stacking energy: -150.201 Base-Backbone interact. energy: 1.607 local terms energy: -157.283757 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -11.265 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -697.133751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.133751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.133751 (E_RNA) where: Base-Base interactions energy: -407.320 where: short stacking energy: -153.771 Base-Backbone interact. energy: 1.458 local terms energy: -165.271975 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -696.360095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.360095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.360095 (E_RNA) where: Base-Base interactions energy: -401.239 where: short stacking energy: -159.402 Base-Backbone interact. energy: 1.122 local terms energy: -170.243740 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -700.438709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.438709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.438709 (E_RNA) where: Base-Base interactions energy: -405.867 where: short stacking energy: -161.496 Base-Backbone interact. energy: 1.460 local terms energy: -170.032154 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: -126.000 (S_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: -693.910460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.910460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.910460 (E_RNA) where: Base-Base interactions energy: -400.827 where: short stacking energy: -160.631 Base-Backbone interact. energy: 1.414 local terms energy: -168.497539 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: -126.000 (S_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: 307 Temperature: 1.100000 Total energy: -699.455800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.455800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.455800 (E_RNA) where: Base-Base interactions energy: -403.898 where: short stacking energy: -161.338 Base-Backbone interact. energy: 0.259 local terms energy: -169.816659 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -702.790992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.790992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.790992 (E_RNA) where: Base-Base interactions energy: -409.866 where: short stacking energy: -154.291 Base-Backbone interact. energy: 1.073 local terms energy: -167.997861 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: -126.000 (S_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: 307 Temperature: 1.200000 Total energy: -683.714046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.714046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.714046 (E_RNA) where: Base-Base interactions energy: -395.696 where: short stacking energy: -154.459 Base-Backbone interact. energy: 1.465 local terms energy: -163.482922 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -680.432447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.432447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.232447 (E_RNA) where: Base-Base interactions energy: -397.573 where: short stacking energy: -149.316 Base-Backbone interact. energy: 1.261 local terms energy: -159.920826 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -689.028210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.028210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.028210 (E_RNA) where: Base-Base interactions energy: -398.047 where: short stacking energy: -155.618 Base-Backbone interact. energy: 1.366 local terms energy: -166.346648 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: -126.000 (S_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: 307 Temperature: 1.350000 Total energy: -679.030131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.030131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.030131 (E_RNA) where: Base-Base interactions energy: -389.830 where: short stacking energy: -148.408 Base-Backbone interact. energy: 1.411 local terms energy: -164.611030 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -697.700055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.700055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.700055 (E_RNA) where: Base-Base interactions energy: -400.883 where: short stacking energy: -158.489 Base-Backbone interact. energy: 1.433 local terms energy: -172.250148 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: -126.000 (S_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: 308 Temperature: 0.950000 Total energy: -700.888849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.888849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.888849 (E_RNA) where: Base-Base interactions energy: -408.494 where: short stacking energy: -152.364 Base-Backbone interact. energy: 2.003 local terms energy: -168.398190 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -691.320432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.320432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.320432 (E_RNA) where: Base-Base interactions energy: -397.236 where: short stacking energy: -158.395 Base-Backbone interact. energy: 2.119 local terms energy: -170.202728 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -698.013288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.013288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.013288 (E_RNA) where: Base-Base interactions energy: -407.096 where: short stacking energy: -153.571 Base-Backbone interact. energy: 0.491 local terms energy: -165.408722 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: -126.000 (S_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: 308 Temperature: 1.100000 Total energy: -698.107073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.107073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.107073 (E_RNA) where: Base-Base interactions energy: -407.515 where: short stacking energy: -159.238 Base-Backbone interact. energy: 1.094 local terms energy: -165.686176 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -684.143215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.143215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.143215 (E_RNA) where: Base-Base interactions energy: -390.879 where: short stacking energy: -146.967 Base-Backbone interact. energy: 0.583 local terms energy: -167.846934 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -697.357586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.357586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.357586 (E_RNA) where: Base-Base interactions energy: -406.502 where: short stacking energy: -149.875 Base-Backbone interact. energy: 1.412 local terms energy: -166.267678 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: -126.000 (S_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: 308 Temperature: 1.250000 Total energy: -683.680767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.680767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.680767 (E_RNA) where: Base-Base interactions energy: -393.948 where: short stacking energy: -156.767 Base-Backbone interact. energy: 1.452 local terms energy: -165.184439 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: -126.000 (S_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: 308 Temperature: 1.300000 Total energy: -688.321303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.321303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.121303 (E_RNA) where: Base-Base interactions energy: -400.599 where: short stacking energy: -145.767 Base-Backbone interact. energy: 1.353 local terms energy: -164.875271 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -690.019814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.019814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.019814 (E_RNA) where: Base-Base interactions energy: -403.170 where: short stacking energy: -148.594 Base-Backbone interact. energy: 1.431 local terms energy: -162.279866 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -698.614847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.614847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.614847 (E_RNA) where: Base-Base interactions energy: -401.649 where: short stacking energy: -157.466 Base-Backbone interact. energy: 0.765 local terms energy: -171.731211 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: -126.000 (S_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: 309 Temperature: 0.950000 Total energy: -692.613520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.613520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.613520 (E_RNA) where: Base-Base interactions energy: -402.095 where: short stacking energy: -155.598 Base-Backbone interact. energy: 1.428 local terms energy: -165.947115 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: -126.000 (S_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: 309 Temperature: 1.000000 Total energy: -692.295968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.295968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.095968 (E_RNA) where: Base-Base interactions energy: -401.198 where: short stacking energy: -155.761 Base-Backbone interact. energy: 0.731 local terms energy: -167.628326 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -693.537949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.537949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.537949 (E_RNA) where: Base-Base interactions energy: -402.400 where: short stacking energy: -157.546 Base-Backbone interact. energy: 0.418 local terms energy: -165.556351 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -694.253963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.253963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.253963 (E_RNA) where: Base-Base interactions energy: -397.610 where: short stacking energy: -147.188 Base-Backbone interact. energy: 0.126 local terms energy: -170.769463 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -695.078044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.078044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.078044 (E_RNA) where: Base-Base interactions energy: -402.248 where: short stacking energy: -156.438 Base-Backbone interact. energy: 0.720 local terms energy: -167.550569 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: -126.000 (S_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: 309 Temperature: 1.200000 Total energy: -690.980665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.980665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.980665 (E_RNA) where: Base-Base interactions energy: -400.714 where: short stacking energy: -151.029 Base-Backbone interact. energy: 1.487 local terms energy: -165.752735 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: -126.000 (S_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: 309 Temperature: 1.250000 Total energy: -687.349752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.349752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.349752 (E_RNA) where: Base-Base interactions energy: -401.808 where: short stacking energy: -155.165 Base-Backbone interact. energy: 1.183 local terms energy: -160.723952 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -682.582967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.582967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.582967 (E_RNA) where: Base-Base interactions energy: -394.757 where: short stacking energy: -151.973 Base-Backbone interact. energy: 1.308 local terms energy: -163.133491 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: -126.000 (S_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: -684.585404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.585404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.585404 (E_RNA) where: Base-Base interactions energy: -398.939 where: short stacking energy: -150.329 Base-Backbone interact. energy: 1.410 local terms energy: -161.055455 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: -126.000 (S_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: 310 Temperature: 0.900000 Total energy: -699.634125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.634125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.634125 (E_RNA) where: Base-Base interactions energy: -411.211 where: short stacking energy: -151.165 Base-Backbone interact. energy: 1.457 local terms energy: -163.880265 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -704.440455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.440455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.440455 (E_RNA) where: Base-Base interactions energy: -413.004 where: short stacking energy: -153.785 Base-Backbone interact. energy: 1.307 local terms energy: -166.743247 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -44.217 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -698.898473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.898473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.898473 (E_RNA) where: Base-Base interactions energy: -407.282 where: short stacking energy: -156.806 Base-Backbone interact. energy: 1.430 local terms energy: -167.046170 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -696.417538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.417538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.417538 (E_RNA) where: Base-Base interactions energy: -410.027 where: short stacking energy: -152.354 Base-Backbone interact. energy: 1.395 local terms energy: -161.785522 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: -126.000 (S_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: 310 Temperature: 1.100000 Total energy: -696.226824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.226824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.226824 (E_RNA) where: Base-Base interactions energy: -402.049 where: short stacking energy: -154.453 Base-Backbone interact. energy: 0.373 local terms energy: -168.550710 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -692.898077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.898077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.898077 (E_RNA) where: Base-Base interactions energy: -409.254 where: short stacking energy: -151.580 Base-Backbone interact. energy: 2.351 local terms energy: -159.995413 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -681.234060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.234060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.234060 (E_RNA) where: Base-Base interactions energy: -391.615 where: short stacking energy: -148.275 Base-Backbone interact. energy: 0.809 local terms energy: -164.427852 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: -126.000 (S_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: 310 Temperature: 1.250000 Total energy: -683.210928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.210928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.210928 (E_RNA) where: Base-Base interactions energy: -396.301 where: short stacking energy: -153.577 Base-Backbone interact. energy: 1.324 local terms energy: -162.233589 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: -126.000 (S_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: -677.501427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.501427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.501427 (E_RNA) where: Base-Base interactions energy: -388.064 where: short stacking energy: -148.633 Base-Backbone interact. energy: 1.401 local terms energy: -164.838676 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -679.526057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.526057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.326057 (E_RNA) where: Base-Base interactions energy: -395.989 where: short stacking energy: -142.394 Base-Backbone interact. energy: 0.929 local terms energy: -160.265412 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -699.279608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.279608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.279608 (E_RNA) where: Base-Base interactions energy: -409.816 where: short stacking energy: -149.389 Base-Backbone interact. energy: 1.416 local terms energy: -164.879295 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -696.136610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.136610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.136610 (E_RNA) where: Base-Base interactions energy: -403.733 where: short stacking energy: -156.733 Base-Backbone interact. energy: 0.614 local terms energy: -167.017806 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -702.167107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.167107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.167107 (E_RNA) where: Base-Base interactions energy: -408.445 where: short stacking energy: -157.075 Base-Backbone interact. energy: 0.647 local terms energy: -168.369001 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: -126.000 (S_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: 311 Temperature: 1.050000 Total energy: -696.727106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.727106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.727106 (E_RNA) where: Base-Base interactions energy: -402.874 where: short stacking energy: -157.122 Base-Backbone interact. energy: 0.799 local terms energy: -168.652052 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -44.926 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -691.947594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.947594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.947594 (E_RNA) where: Base-Base interactions energy: -404.295 where: short stacking energy: -157.736 Base-Backbone interact. energy: 1.030 local terms energy: -162.682972 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -699.304748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.304748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.304748 (E_RNA) where: Base-Base interactions energy: -403.296 where: short stacking energy: -160.575 Base-Backbone interact. energy: 0.558 local terms energy: -170.567001 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -688.511015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.511015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.311015 (E_RNA) where: Base-Base interactions energy: -399.341 where: short stacking energy: -157.041 Base-Backbone interact. energy: 1.429 local terms energy: -166.399378 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -12.417 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -672.756171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.756171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.756171 (E_RNA) where: Base-Base interactions energy: -385.737 where: short stacking energy: -143.450 Base-Backbone interact. energy: 1.418 local terms energy: -162.437808 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: -126.000 (S_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: 311 Temperature: 1.300000 Total energy: -688.565845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.565845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.565845 (E_RNA) where: Base-Base interactions energy: -402.040 where: short stacking energy: -159.273 Base-Backbone interact. energy: 0.685 local terms energy: -161.210343 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -675.934823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.934823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.934823 (E_RNA) where: Base-Base interactions energy: -389.267 where: short stacking energy: -143.204 Base-Backbone interact. energy: 1.339 local terms energy: -162.006644 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: -126.000 (S_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: 312 Temperature: 0.900000 Total energy: -704.965377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.965377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.965377 (E_RNA) where: Base-Base interactions energy: -412.420 where: short stacking energy: -154.106 Base-Backbone interact. energy: 1.406 local terms energy: -167.951565 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -692.859049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.859049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.859049 (E_RNA) where: Base-Base interactions energy: -400.351 where: short stacking energy: -152.883 Base-Backbone interact. energy: 1.442 local terms energy: -167.950405 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -700.511767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.511767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.511767 (E_RNA) where: Base-Base interactions energy: -409.285 where: short stacking energy: -159.518 Base-Backbone interact. energy: 1.056 local terms energy: -166.282632 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: -126.000 (S_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: 312 Temperature: 1.050000 Total energy: -694.101835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.101835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.101835 (E_RNA) where: Base-Base interactions energy: -398.797 where: short stacking energy: -148.260 Base-Backbone interact. energy: 1.446 local terms energy: -170.749880 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -697.982077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.982077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.982077 (E_RNA) where: Base-Base interactions energy: -406.431 where: short stacking energy: -158.167 Base-Backbone interact. energy: 0.831 local terms energy: -166.381844 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -689.811170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.811170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.811170 (E_RNA) where: Base-Base interactions energy: -400.198 where: short stacking energy: -155.384 Base-Backbone interact. energy: 1.096 local terms energy: -164.708879 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: -126.000 (S_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: -685.534423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.534423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.534423 (E_RNA) where: Base-Base interactions energy: -395.745 where: short stacking energy: -156.058 Base-Backbone interact. energy: 0.761 local terms energy: -164.551301 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -11.353 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -686.292489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.292489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.292489 (E_RNA) where: Base-Base interactions energy: -398.881 where: short stacking energy: -149.543 Base-Backbone interact. energy: 1.418 local terms energy: -162.829592 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -671.588689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.588689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.588689 (E_RNA) where: Base-Base interactions energy: -387.763 where: short stacking energy: -150.552 Base-Backbone interact. energy: 1.735 local terms energy: -159.561182 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: -126.000 (S_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: 312 Temperature: 1.350000 Total energy: -674.951342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.951342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.951342 (E_RNA) where: Base-Base interactions energy: -383.505 where: short stacking energy: -145.532 Base-Backbone interact. energy: 1.390 local terms energy: -166.836184 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: -126.000 (S_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: 313 Temperature: 0.900000 Total energy: -699.366194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.366194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.366194 (E_RNA) where: Base-Base interactions energy: -401.402 where: short stacking energy: -159.619 Base-Backbone interact. energy: 1.449 local terms energy: -173.413583 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: -126.000 (S_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: -692.439472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.439472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.439472 (E_RNA) where: Base-Base interactions energy: -401.514 where: short stacking energy: -156.519 Base-Backbone interact. energy: 1.428 local terms energy: -166.353534 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -698.534579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.534579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.534579 (E_RNA) where: Base-Base interactions energy: -408.324 where: short stacking energy: -157.411 Base-Backbone interact. energy: 0.053 local terms energy: -164.263270 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -694.221160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.221160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.221160 (E_RNA) where: Base-Base interactions energy: -401.369 where: short stacking energy: -158.268 Base-Backbone interact. energy: 1.439 local terms energy: -168.291389 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: -126.000 (S_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: 313 Temperature: 1.100000 Total energy: -688.977616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.977616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.977616 (E_RNA) where: Base-Base interactions energy: -400.755 where: short stacking energy: -156.245 Base-Backbone interact. energy: 1.957 local terms energy: -164.179288 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: -126.000 (S_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: -681.472333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.472333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.472333 (E_RNA) where: Base-Base interactions energy: -395.187 where: short stacking energy: -147.440 Base-Backbone interact. energy: 1.510 local terms energy: -161.795382 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -678.877829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.877829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.877829 (E_RNA) where: Base-Base interactions energy: -388.492 where: short stacking energy: -152.538 Base-Backbone interact. energy: 0.654 local terms energy: -165.039508 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -11.350 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: -126.000 (S_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: 313 Temperature: 1.250000 Total energy: -671.625883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.625883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.625883 (E_RNA) where: Base-Base interactions energy: -386.099 where: short stacking energy: -149.292 Base-Backbone interact. energy: 1.396 local terms energy: -160.923500 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -681.815173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.815173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.815173 (E_RNA) where: Base-Base interactions energy: -396.307 where: short stacking energy: -152.554 Base-Backbone interact. energy: 1.773 local terms energy: -161.280448 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: -126.000 (S_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: 313 Temperature: 1.350000 Total energy: -683.215499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.215499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.215499 (E_RNA) where: Base-Base interactions energy: -392.800 where: short stacking energy: -147.067 Base-Backbone interact. energy: 1.441 local terms energy: -165.856780 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: -126.000 (S_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: 314 Temperature: 0.900000 Total energy: -702.379025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.379025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.379025 (E_RNA) where: Base-Base interactions energy: -407.819 where: short stacking energy: -162.172 Base-Backbone interact. energy: 1.464 local terms energy: -170.023909 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: -126.000 (S_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: 314 Temperature: 0.950000 Total energy: -681.014637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.014637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.014637 (E_RNA) where: Base-Base interactions energy: -397.320 where: short stacking energy: -148.447 Base-Backbone interact. energy: 1.370 local terms energy: -159.064322 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -688.374449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.374449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.374449 (E_RNA) where: Base-Base interactions energy: -396.292 where: short stacking energy: -149.959 Base-Backbone interact. energy: 1.410 local terms energy: -167.492372 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: -126.000 (S_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: 314 Temperature: 1.050000 Total energy: -699.212870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.212870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.212870 (E_RNA) where: Base-Base interactions energy: -412.126 where: short stacking energy: -154.080 Base-Backbone interact. energy: 1.655 local terms energy: -162.741721 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -11.334 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: -126.000 (S_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: 314 Temperature: 1.100000 Total energy: -692.727620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.727620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.727620 (E_RNA) where: Base-Base interactions energy: -406.212 where: short stacking energy: -152.533 Base-Backbone interact. energy: 1.386 local terms energy: -161.901871 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: -126.000 (S_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: -684.004063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.004063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.004063 (E_RNA) where: Base-Base interactions energy: -397.990 where: short stacking energy: -147.331 Base-Backbone interact. energy: 1.477 local terms energy: -161.490763 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: -126.000 (S_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: 314 Temperature: 1.200000 Total energy: -681.741026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.741026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.741026 (E_RNA) where: Base-Base interactions energy: -396.462 where: short stacking energy: -153.756 Base-Backbone interact. energy: 2.709 local terms energy: -161.988627 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -670.387141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.387141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.387141 (E_RNA) where: Base-Base interactions energy: -384.155 where: short stacking energy: -148.090 Base-Backbone interact. energy: 2.171 local terms energy: -162.402590 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: -126.000 (S_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: 314 Temperature: 1.300000 Total energy: -677.737531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.737531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.737531 (E_RNA) where: Base-Base interactions energy: -397.081 where: short stacking energy: -150.566 Base-Backbone interact. energy: 1.434 local terms energy: -156.091463 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -9.052 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -682.477170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.477170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.477170 (E_RNA) where: Base-Base interactions energy: -401.094 where: short stacking energy: -152.835 Base-Backbone interact. energy: 1.385 local terms energy: -156.767628 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: -126.000 (S_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: 315 Temperature: 0.900000 Total energy: -694.828999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.828999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.828999 (E_RNA) where: Base-Base interactions energy: -401.183 where: short stacking energy: -161.389 Base-Backbone interact. energy: 1.475 local terms energy: -169.120837 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: -126.000 (S_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: 315 Temperature: 0.950000 Total energy: -690.044984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.044984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.044984 (E_RNA) where: Base-Base interactions energy: -401.804 where: short stacking energy: -152.868 Base-Backbone interact. energy: 1.416 local terms energy: -163.657126 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -688.986184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.986184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.986184 (E_RNA) where: Base-Base interactions energy: -400.400 where: short stacking energy: -159.230 Base-Backbone interact. energy: 4.506 local terms energy: -167.091809 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: -126.000 (S_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: 315 Temperature: 1.050000 Total energy: -697.184526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.184526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.184526 (E_RNA) where: Base-Base interactions energy: -404.275 where: short stacking energy: -159.823 Base-Backbone interact. energy: 1.452 local terms energy: -168.360879 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: -126.000 (S_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: 315 Temperature: 1.100000 Total energy: -687.119917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.119917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.119917 (E_RNA) where: Base-Base interactions energy: -395.500 where: short stacking energy: -151.988 Base-Backbone interact. energy: 1.421 local terms energy: -167.040860 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: -126.000 (S_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: 315 Temperature: 1.150000 Total energy: -686.000840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.000840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.800840 (E_RNA) where: Base-Base interactions energy: -393.626 where: short stacking energy: -145.723 Base-Backbone interact. energy: 0.633 local terms energy: -168.807771 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -42.563 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -676.677836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.677836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.677836 (E_RNA) where: Base-Base interactions energy: -388.831 where: short stacking energy: -145.322 Base-Backbone interact. energy: 1.477 local terms energy: -163.324299 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: -126.000 (S_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: 315 Temperature: 1.250000 Total energy: -682.011619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.011619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.811619 (E_RNA) where: Base-Base interactions energy: -396.204 where: short stacking energy: -156.136 Base-Backbone interact. energy: 1.633 local terms energy: -163.240594 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -670.207442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.207442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.207442 (E_RNA) where: Base-Base interactions energy: -384.437 where: short stacking energy: -151.854 Base-Backbone interact. energy: 1.391 local terms energy: -161.160674 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -675.313742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.313742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.313742 (E_RNA) where: Base-Base interactions energy: -391.840 where: short stacking energy: -155.980 Base-Backbone interact. energy: 1.375 local terms energy: -158.847892 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -10.239 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -700.515439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.515439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.515439 (E_RNA) where: Base-Base interactions energy: -406.954 where: short stacking energy: -152.525 Base-Backbone interact. energy: 1.061 local terms energy: -168.623166 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: -126.000 (S_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: 316 Temperature: 0.950000 Total energy: -694.520763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.520763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.520763 (E_RNA) where: Base-Base interactions energy: -401.731 where: short stacking energy: -159.801 Base-Backbone interact. energy: 0.836 local terms energy: -167.625139 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: -126.000 (S_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: 316 Temperature: 1.000000 Total energy: -693.636142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.636142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.636142 (E_RNA) where: Base-Base interactions energy: -400.299 where: short stacking energy: -155.024 Base-Backbone interact. energy: 0.963 local terms energy: -168.300345 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: -126.000 (S_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: 316 Temperature: 1.050000 Total energy: -695.940480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.940480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.940480 (E_RNA) where: Base-Base interactions energy: -405.515 where: short stacking energy: -157.680 Base-Backbone interact. energy: 1.733 local terms energy: -166.158336 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: -126.000 (S_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: 316 Temperature: 1.100000 Total energy: -686.770279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.770279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.770279 (E_RNA) where: Base-Base interactions energy: -398.293 where: short stacking energy: -151.097 Base-Backbone interact. energy: 1.430 local terms energy: -163.907089 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: -126.000 (S_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: 316 Temperature: 1.150000 Total energy: -685.204519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.204519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.204519 (E_RNA) where: Base-Base interactions energy: -398.701 where: short stacking energy: -152.656 Base-Backbone interact. energy: 1.475 local terms energy: -161.978721 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: -126.000 (S_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: 316 Temperature: 1.200000 Total energy: -688.333784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.333784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.333784 (E_RNA) where: Base-Base interactions energy: -397.873 where: short stacking energy: -153.380 Base-Backbone interact. energy: 1.423 local terms energy: -165.883716 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: -126.000 (S_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: 316 Temperature: 1.250000 Total energy: -686.706304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.706304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.706304 (E_RNA) where: Base-Base interactions energy: -399.785 where: short stacking energy: -147.523 Base-Backbone interact. energy: 1.478 local terms energy: -162.399779 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: -126.000 (S_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: -682.725160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.725160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.725160 (E_RNA) where: Base-Base interactions energy: -394.385 where: short stacking energy: -147.808 Base-Backbone interact. energy: 1.393 local terms energy: -163.732443 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -674.177386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.177386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.177386 (E_RNA) where: Base-Base interactions energy: -391.059 where: short stacking energy: -147.333 Base-Backbone interact. energy: 1.347 local terms energy: -158.464791 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -690.744223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.744223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.744223 (E_RNA) where: Base-Base interactions energy: -399.095 where: short stacking energy: -150.988 Base-Backbone interact. energy: 1.445 local terms energy: -167.094212 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: -126.000 (S_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: 317 Temperature: 0.950000 Total energy: -700.249843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.249843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.249843 (E_RNA) where: Base-Base interactions energy: -412.359 where: short stacking energy: -159.056 Base-Backbone interact. energy: 1.432 local terms energy: -163.322212 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -686.621469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.621469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.621469 (E_RNA) where: Base-Base interactions energy: -396.451 where: short stacking energy: -148.236 Base-Backbone interact. energy: 1.419 local terms energy: -165.590020 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: -126.000 (S_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: 317 Temperature: 1.050000 Total energy: -691.089928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.089928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.089928 (E_RNA) where: Base-Base interactions energy: -401.902 where: short stacking energy: -159.202 Base-Backbone interact. energy: 1.441 local terms energy: -164.629464 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: -126.000 (S_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: 317 Temperature: 1.100000 Total energy: -690.349859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.349859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.349859 (E_RNA) where: Base-Base interactions energy: -399.765 where: short stacking energy: -157.071 Base-Backbone interact. energy: 1.444 local terms energy: -166.029213 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -690.380634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.380634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.380634 (E_RNA) where: Base-Base interactions energy: -402.545 where: short stacking energy: -149.584 Base-Backbone interact. energy: 0.851 local terms energy: -162.686797 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: -126.000 (S_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: 317 Temperature: 1.200000 Total energy: -688.590779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.590779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.590779 (E_RNA) where: Base-Base interactions energy: -401.087 where: short stacking energy: -151.390 Base-Backbone interact. energy: 1.210 local terms energy: -162.713574 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -690.241065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.241065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.241065 (E_RNA) where: Base-Base interactions energy: -402.392 where: short stacking energy: -149.630 Base-Backbone interact. energy: 1.174 local terms energy: -163.023193 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: -126.000 (S_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: 317 Temperature: 1.300000 Total energy: -687.504562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.504562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.504562 (E_RNA) where: Base-Base interactions energy: -400.548 where: short stacking energy: -155.860 Base-Backbone interact. energy: 0.469 local terms energy: -161.425039 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -668.756738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.756738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.756738 (E_RNA) where: Base-Base interactions energy: -387.593 where: short stacking energy: -149.691 Base-Backbone interact. energy: 3.674 local terms energy: -158.837616 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -694.695701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.695701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.695701 (E_RNA) where: Base-Base interactions energy: -402.799 where: short stacking energy: -148.802 Base-Backbone interact. energy: -0.174 local terms energy: -165.722060 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: -126.000 (S_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: 318 Temperature: 0.950000 Total energy: -700.555967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.555967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.555967 (E_RNA) where: Base-Base interactions energy: -406.319 where: short stacking energy: -156.556 Base-Backbone interact. energy: 1.464 local terms energy: -169.700211 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -695.543179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.543179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.543179 (E_RNA) where: Base-Base interactions energy: -403.782 where: short stacking energy: -150.730 Base-Backbone interact. energy: -0.441 local terms energy: -165.320486 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: -126.000 (S_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: 318 Temperature: 1.050000 Total energy: -687.034861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.034861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.034861 (E_RNA) where: Base-Base interactions energy: -395.380 where: short stacking energy: -156.626 Base-Backbone interact. energy: 1.339 local terms energy: -166.993524 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: -126.000 (S_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: 318 Temperature: 1.100000 Total energy: -692.440406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.440406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.440406 (E_RNA) where: Base-Base interactions energy: -406.220 where: short stacking energy: -148.416 Base-Backbone interact. energy: 1.808 local terms energy: -162.027591 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: -126.000 (S_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: 318 Temperature: 1.150000 Total energy: -673.365084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.365084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.165084 (E_RNA) where: Base-Base interactions energy: -387.288 where: short stacking energy: -145.697 Base-Backbone interact. energy: 1.375 local terms energy: -163.252080 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -687.526115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.526115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.526115 (E_RNA) where: Base-Base interactions energy: -393.011 where: short stacking energy: -157.725 Base-Backbone interact. energy: 1.454 local terms energy: -169.969158 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -680.181161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.181161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.181161 (E_RNA) where: Base-Base interactions energy: -391.891 where: short stacking energy: -156.540 Base-Backbone interact. energy: 1.085 local terms energy: -163.375835 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -674.802918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.802918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.802918 (E_RNA) where: Base-Base interactions energy: -387.064 where: short stacking energy: -152.405 Base-Backbone interact. energy: 2.555 local terms energy: -164.293744 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: -126.000 (S_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: 318 Temperature: 1.350000 Total energy: -676.227010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.227010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.227010 (E_RNA) where: Base-Base interactions energy: -388.718 where: short stacking energy: -148.259 Base-Backbone interact. energy: 1.670 local terms energy: -163.179036 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -694.744294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.744294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.744294 (E_RNA) where: Base-Base interactions energy: -402.434 where: short stacking energy: -152.948 Base-Backbone interact. energy: 1.834 local terms energy: -168.144264 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: -126.000 (S_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: 319 Temperature: 0.950000 Total energy: -699.507085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.507085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.507085 (E_RNA) where: Base-Base interactions energy: -410.307 where: short stacking energy: -157.717 Base-Backbone interact. energy: 1.417 local terms energy: -164.617548 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -699.193642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.193642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.193642 (E_RNA) where: Base-Base interactions energy: -409.353 where: short stacking energy: -154.702 Base-Backbone interact. energy: 1.311 local terms energy: -165.151556 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: -126.000 (S_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: 319 Temperature: 1.050000 Total energy: -691.176208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.176208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.176208 (E_RNA) where: Base-Base interactions energy: -399.040 where: short stacking energy: -156.875 Base-Backbone interact. energy: 1.182 local terms energy: -167.318321 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -698.512493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.512493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.512493 (E_RNA) where: Base-Base interactions energy: -402.465 where: short stacking energy: -156.236 Base-Backbone interact. energy: 0.222 local terms energy: -170.269514 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: -126.000 (S_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: 319 Temperature: 1.150000 Total energy: -680.665123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.665123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.665123 (E_RNA) where: Base-Base interactions energy: -396.736 where: short stacking energy: -145.763 Base-Backbone interact. energy: 1.450 local terms energy: -159.379297 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -673.376356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.376356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.376356 (E_RNA) where: Base-Base interactions energy: -389.576 where: short stacking energy: -151.493 Base-Backbone interact. energy: 1.318 local terms energy: -159.118300 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -683.592259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.592259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.592259 (E_RNA) where: Base-Base interactions energy: -400.484 where: short stacking energy: -151.356 Base-Backbone interact. energy: 1.424 local terms energy: -158.532201 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -677.213433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.213433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.213433 (E_RNA) where: Base-Base interactions energy: -386.573 where: short stacking energy: -142.895 Base-Backbone interact. energy: 1.205 local terms energy: -165.845229 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: -126.000 (S_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: 319 Temperature: 1.350000 Total energy: -678.451236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.451236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.451236 (E_RNA) where: Base-Base interactions energy: -395.781 where: short stacking energy: -144.017 Base-Backbone interact. energy: 1.324 local terms energy: -157.994661 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -9.833 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: -126.000 (S_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: 320 Temperature: 0.900000 Total energy: -692.973360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.973360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.973360 (E_RNA) where: Base-Base interactions energy: -405.605 where: short stacking energy: -150.401 Base-Backbone interact. energy: 1.418 local terms energy: -162.785466 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: -126.000 (S_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: 320 Temperature: 0.950000 Total energy: -700.003702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.003702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.003702 (E_RNA) where: Base-Base interactions energy: -407.128 where: short stacking energy: -158.461 Base-Backbone interact. energy: 1.436 local terms energy: -168.311169 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -701.183793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.183793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.183793 (E_RNA) where: Base-Base interactions energy: -405.373 where: short stacking energy: -156.304 Base-Backbone interact. energy: 0.786 local terms energy: -170.596553 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -691.346584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.346584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.346584 (E_RNA) where: Base-Base interactions energy: -400.079 where: short stacking energy: -159.048 Base-Backbone interact. energy: 1.092 local terms energy: -166.358646 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -684.523888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.523888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.523888 (E_RNA) where: Base-Base interactions energy: -394.277 where: short stacking energy: -150.591 Base-Backbone interact. energy: 2.338 local terms energy: -166.585179 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -695.069723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.069723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.069723 (E_RNA) where: Base-Base interactions energy: -407.405 where: short stacking energy: -155.236 Base-Backbone interact. energy: 1.331 local terms energy: -162.995446 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -692.521967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.521967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.521967 (E_RNA) where: Base-Base interactions energy: -400.375 where: short stacking energy: -152.890 Base-Backbone interact. energy: 0.549 local terms energy: -166.695170 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -680.633590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.633590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.633590 (E_RNA) where: Base-Base interactions energy: -390.223 where: short stacking energy: -148.655 Base-Backbone interact. energy: 0.935 local terms energy: -165.345741 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: -126.000 (S_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: 320 Temperature: 1.300000 Total energy: -695.334328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.334328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.134328 (E_RNA) where: Base-Base interactions energy: -403.811 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.721 local terms energy: -166.601805 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -681.471146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.471146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.471146 (E_RNA) where: Base-Base interactions energy: -397.117 where: short stacking energy: -156.812 Base-Backbone interact. energy: 1.729 local terms energy: -160.083224 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: -126.000 (S_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: 321 Temperature: 0.900000 Total energy: -698.951933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.951933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.951933 (E_RNA) where: Base-Base interactions energy: -406.439 where: short stacking energy: -154.514 Base-Backbone interact. energy: 0.526 local terms energy: -167.038919 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -12.061 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -700.553488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.553488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.553488 (E_RNA) where: Base-Base interactions energy: -412.644 where: short stacking energy: -160.475 Base-Backbone interact. energy: 1.580 local terms energy: -163.489525 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -701.440600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.440600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.440600 (E_RNA) where: Base-Base interactions energy: -405.689 where: short stacking energy: -159.264 Base-Backbone interact. energy: 1.445 local terms energy: -171.196252 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: -126.000 (S_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: 321 Temperature: 1.050000 Total energy: -694.146580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.146580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.146580 (E_RNA) where: Base-Base interactions energy: -400.041 where: short stacking energy: -156.916 Base-Backbone interact. energy: 0.737 local terms energy: -168.842644 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -682.460587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.460587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.460587 (E_RNA) where: Base-Base interactions energy: -397.700 where: short stacking energy: -153.681 Base-Backbone interact. energy: 1.465 local terms energy: -160.225658 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -691.311623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.311623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.311623 (E_RNA) where: Base-Base interactions energy: -400.088 where: short stacking energy: -155.409 Base-Backbone interact. energy: 0.327 local terms energy: -165.550209 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -10.377 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -687.357786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.357786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.357786 (E_RNA) where: Base-Base interactions energy: -401.242 where: short stacking energy: -156.621 Base-Backbone interact. energy: 1.452 local terms energy: -161.568016 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -679.093765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.093765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.093765 (E_RNA) where: Base-Base interactions energy: -389.751 where: short stacking energy: -148.987 Base-Backbone interact. energy: 1.374 local terms energy: -164.716525 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -678.443746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.443746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.443746 (E_RNA) where: Base-Base interactions energy: -395.832 where: short stacking energy: -148.404 Base-Backbone interact. energy: 2.504 local terms energy: -159.115564 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -11.719 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -668.686650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.686650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.686650 (E_RNA) where: Base-Base interactions energy: -380.722 where: short stacking energy: -146.902 Base-Backbone interact. energy: 1.505 local terms energy: -163.470446 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -700.822348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.822348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.822348 (E_RNA) where: Base-Base interactions energy: -408.666 where: short stacking energy: -157.284 Base-Backbone interact. energy: 1.135 local terms energy: -167.291342 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: -126.000 (S_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: 322 Temperature: 0.950000 Total energy: -684.779297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.779297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.779297 (E_RNA) where: Base-Base interactions energy: -392.777 where: short stacking energy: -146.446 Base-Backbone interact. energy: 1.392 local terms energy: -167.394693 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -701.862583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.862583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.862583 (E_RNA) where: Base-Base interactions energy: -406.121 where: short stacking energy: -158.522 Base-Backbone interact. energy: 0.862 local terms energy: -170.603742 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: -126.000 (S_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: 322 Temperature: 1.050000 Total energy: -711.674086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.674086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.674086 (E_RNA) where: Base-Base interactions energy: -422.493 where: short stacking energy: -155.730 Base-Backbone interact. energy: 1.236 local terms energy: -164.417563 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -694.031904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.031904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.031904 (E_RNA) where: Base-Base interactions energy: -402.272 where: short stacking energy: -154.276 Base-Backbone interact. energy: 1.448 local terms energy: -167.207501 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -691.252231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.252231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.252231 (E_RNA) where: Base-Base interactions energy: -400.333 where: short stacking energy: -153.623 Base-Backbone interact. energy: 1.424 local terms energy: -166.343099 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -698.709328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.709328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.709328 (E_RNA) where: Base-Base interactions energy: -409.052 where: short stacking energy: -159.260 Base-Backbone interact. energy: 1.510 local terms energy: -165.167092 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -684.438391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.438391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.238391 (E_RNA) where: Base-Base interactions energy: -399.134 where: short stacking energy: -155.679 Base-Backbone interact. energy: 2.370 local terms energy: -163.474400 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -670.421750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.421750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.421750 (E_RNA) where: Base-Base interactions energy: -381.069 where: short stacking energy: -143.079 Base-Backbone interact. energy: 1.376 local terms energy: -164.728559 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -674.695929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.695929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.495929 (E_RNA) where: Base-Base interactions energy: -391.251 where: short stacking energy: -147.995 Base-Backbone interact. energy: 1.389 local terms energy: -160.633626 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -700.365889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.365889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.365889 (E_RNA) where: Base-Base interactions energy: -403.588 where: short stacking energy: -157.154 Base-Backbone interact. energy: 1.444 local terms energy: -172.221487 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -704.268429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.268429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.268429 (E_RNA) where: Base-Base interactions energy: -415.884 where: short stacking energy: -152.571 Base-Backbone interact. energy: 2.242 local terms energy: -164.627207 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -696.817800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.817800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.817800 (E_RNA) where: Base-Base interactions energy: -403.040 where: short stacking energy: -157.469 Base-Backbone interact. energy: 0.067 local terms energy: -167.845436 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: -126.000 (S_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: 323 Temperature: 1.050000 Total energy: -691.933239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.933239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.933239 (E_RNA) where: Base-Base interactions energy: -405.343 where: short stacking energy: -157.112 Base-Backbone interact. energy: 1.238 local terms energy: -161.827909 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: -126.000 (S_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: 323 Temperature: 1.100000 Total energy: -698.967923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.967923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.967923 (E_RNA) where: Base-Base interactions energy: -408.965 where: short stacking energy: -153.832 Base-Backbone interact. energy: 1.370 local terms energy: -165.373336 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -677.760056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.760056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.760056 (E_RNA) where: Base-Base interactions energy: -395.091 where: short stacking energy: -147.596 Base-Backbone interact. energy: 1.381 local terms energy: -158.049666 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -12.678 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -688.602240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.602240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.602240 (E_RNA) where: Base-Base interactions energy: -397.661 where: short stacking energy: -146.237 Base-Backbone interact. energy: 1.180 local terms energy: -166.120890 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: -126.000 (S_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: 323 Temperature: 1.250000 Total energy: -681.840977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.840977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.840977 (E_RNA) where: Base-Base interactions energy: -394.169 where: short stacking energy: -146.715 Base-Backbone interact. energy: 1.833 local terms energy: -163.504614 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -681.375070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.375070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.175070 (E_RNA) where: Base-Base interactions energy: -398.445 where: short stacking energy: -151.221 Base-Backbone interact. energy: 1.391 local terms energy: -160.120633 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -675.659134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.659134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.659134 (E_RNA) where: Base-Base interactions energy: -392.999 where: short stacking energy: -143.716 Base-Backbone interact. energy: 1.460 local terms energy: -158.120077 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -705.725092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.725092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.725092 (E_RNA) where: Base-Base interactions energy: -415.524 where: short stacking energy: -153.231 Base-Backbone interact. energy: 1.398 local terms energy: -165.599597 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -705.057362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.057362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.057362 (E_RNA) where: Base-Base interactions energy: -409.470 where: short stacking energy: -156.878 Base-Backbone interact. energy: 1.461 local terms energy: -171.049140 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -698.533782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.533782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.533782 (E_RNA) where: Base-Base interactions energy: -406.599 where: short stacking energy: -159.700 Base-Backbone interact. energy: 1.429 local terms energy: -167.363502 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: -126.000 (S_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: 324 Temperature: 1.050000 Total energy: -686.771846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.771846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.771846 (E_RNA) where: Base-Base interactions energy: -397.818 where: short stacking energy: -153.848 Base-Backbone interact. energy: 1.595 local terms energy: -164.548367 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -678.624526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.624526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.624526 (E_RNA) where: Base-Base interactions energy: -391.238 where: short stacking energy: -149.045 Base-Backbone interact. energy: 0.250 local terms energy: -161.636990 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: -126.000 (S_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: 324 Temperature: 1.150000 Total energy: -694.228567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.228567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.228567 (E_RNA) where: Base-Base interactions energy: -400.392 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.649 local terms energy: -167.187807 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: -126.000 (S_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: 324 Temperature: 1.200000 Total energy: -681.829785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.829785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.829785 (E_RNA) where: Base-Base interactions energy: -391.086 where: short stacking energy: -154.041 Base-Backbone interact. energy: 1.462 local terms energy: -166.205225 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -685.981657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.981657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.981657 (E_RNA) where: Base-Base interactions energy: -396.079 where: short stacking energy: -159.691 Base-Backbone interact. energy: 1.465 local terms energy: -165.367718 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -677.571614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.571614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.571614 (E_RNA) where: Base-Base interactions energy: -388.346 where: short stacking energy: -153.506 Base-Backbone interact. energy: 1.369 local terms energy: -164.595011 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -672.486626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.486626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.286626 (E_RNA) where: Base-Base interactions energy: -391.608 where: short stacking energy: -147.230 Base-Backbone interact. energy: 1.465 local terms energy: -158.144199 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -700.116435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.116435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.116435 (E_RNA) where: Base-Base interactions energy: -405.191 where: short stacking energy: -160.138 Base-Backbone interact. energy: 1.684 local terms energy: -170.609485 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -701.989225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.989225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.989225 (E_RNA) where: Base-Base interactions energy: -404.530 where: short stacking energy: -158.295 Base-Backbone interact. energy: -1.048 local terms energy: -170.410529 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -698.271377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.271377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.271377 (E_RNA) where: Base-Base interactions energy: -411.845 where: short stacking energy: -160.315 Base-Backbone interact. energy: 1.459 local terms energy: -161.886364 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -688.703475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.703475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.303475 (E_RNA) where: Base-Base interactions energy: -402.891 where: short stacking energy: -157.358 Base-Backbone interact. energy: 1.990 local terms energy: -165.402125 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -685.691853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.691853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.691853 (E_RNA) where: Base-Base interactions energy: -399.876 where: short stacking energy: -156.524 Base-Backbone interact. energy: 1.736 local terms energy: -161.551153 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: -126.000 (S_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: 325 Temperature: 1.150000 Total energy: -685.578170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.578170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.578170 (E_RNA) where: Base-Base interactions energy: -395.454 where: short stacking energy: -152.405 Base-Backbone interact. energy: 2.191 local terms energy: -166.314768 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -43.824 Dist. restrs. and SS energy: -126.000 (S_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: 325 Temperature: 1.200000 Total energy: -689.691818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.691818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.691818 (E_RNA) where: Base-Base interactions energy: -401.298 where: short stacking energy: -153.585 Base-Backbone interact. energy: 3.184 local terms energy: -165.577533 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -684.811272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.811272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.811272 (E_RNA) where: Base-Base interactions energy: -396.780 where: short stacking energy: -151.633 Base-Backbone interact. energy: 0.812 local terms energy: -162.843504 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -13.045 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: -126.000 (S_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: 325 Temperature: 1.300000 Total energy: -672.344397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.344397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.344397 (E_RNA) where: Base-Base interactions energy: -386.969 where: short stacking energy: -145.761 Base-Backbone interact. energy: 0.278 local terms energy: -159.653441 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -675.300374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.300374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.300374 (E_RNA) where: Base-Base interactions energy: -394.602 where: short stacking energy: -155.585 Base-Backbone interact. energy: 1.690 local terms energy: -156.388056 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -11.200 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -706.185869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.185869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.185869 (E_RNA) where: Base-Base interactions energy: -406.678 where: short stacking energy: -158.495 Base-Backbone interact. energy: 1.439 local terms energy: -174.946347 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -706.244604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.244604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.244604 (E_RNA) where: Base-Base interactions energy: -413.200 where: short stacking energy: -158.057 Base-Backbone interact. energy: 1.035 local terms energy: -168.078928 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: -126.000 (S_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: 326 Temperature: 1.000000 Total energy: -695.015972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.015972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.015972 (E_RNA) where: Base-Base interactions energy: -399.336 where: short stacking energy: -160.101 Base-Backbone interact. energy: 1.062 local terms energy: -170.742238 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -696.046729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.046729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.046729 (E_RNA) where: Base-Base interactions energy: -403.257 where: short stacking energy: -153.030 Base-Backbone interact. energy: 0.991 local terms energy: -167.780166 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -687.488328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.488328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.488328 (E_RNA) where: Base-Base interactions energy: -392.806 where: short stacking energy: -157.629 Base-Backbone interact. energy: 1.518 local terms energy: -170.199943 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -699.563420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.563420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.563420 (E_RNA) where: Base-Base interactions energy: -407.975 where: short stacking energy: -157.147 Base-Backbone interact. energy: 1.435 local terms energy: -167.023307 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: -126.000 (S_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: 326 Temperature: 1.200000 Total energy: -687.457130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.457130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.257130 (E_RNA) where: Base-Base interactions energy: -394.968 where: short stacking energy: -150.696 Base-Backbone interact. energy: 1.390 local terms energy: -169.678638 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -683.950432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.950432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.750432 (E_RNA) where: Base-Base interactions energy: -397.538 where: short stacking energy: -158.876 Base-Backbone interact. energy: 1.441 local terms energy: -163.653722 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -684.490288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.490288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.490288 (E_RNA) where: Base-Base interactions energy: -396.918 where: short stacking energy: -151.720 Base-Backbone interact. energy: 1.420 local terms energy: -162.992542 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: -126.000 (S_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: 326 Temperature: 1.350000 Total energy: -679.984505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.984505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.984505 (E_RNA) where: Base-Base interactions energy: -385.346 where: short stacking energy: -146.436 Base-Backbone interact. energy: 1.468 local terms energy: -170.106810 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -703.480520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.480520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.480520 (E_RNA) where: Base-Base interactions energy: -404.427 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.508 local terms energy: -172.545393 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -705.250049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.250049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.250049 (E_RNA) where: Base-Base interactions energy: -413.243 where: short stacking energy: -157.586 Base-Backbone interact. energy: 2.221 local terms energy: -168.228703 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: -126.000 (S_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: 327 Temperature: 1.000000 Total energy: -694.151531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.151531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.151531 (E_RNA) where: Base-Base interactions energy: -397.718 where: short stacking energy: -160.452 Base-Backbone interact. energy: 0.819 local terms energy: -171.253304 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: -126.000 (S_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: 327 Temperature: 1.050000 Total energy: -686.640421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.640421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.640421 (E_RNA) where: Base-Base interactions energy: -396.483 where: short stacking energy: -157.684 Base-Backbone interact. energy: 1.248 local terms energy: -165.406061 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -694.147197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.147197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.147197 (E_RNA) where: Base-Base interactions energy: -401.157 where: short stacking energy: -150.585 Base-Backbone interact. energy: 1.628 local terms energy: -168.618040 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -690.978406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.978406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.978406 (E_RNA) where: Base-Base interactions energy: -400.455 where: short stacking energy: -155.986 Base-Backbone interact. energy: 2.159 local terms energy: -166.681796 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -691.767959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.767959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.767959 (E_RNA) where: Base-Base interactions energy: -404.180 where: short stacking energy: -156.278 Base-Backbone interact. energy: 1.363 local terms energy: -162.950600 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -694.638854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.638854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.638854 (E_RNA) where: Base-Base interactions energy: -402.599 where: short stacking energy: -146.841 Base-Backbone interact. energy: 1.461 local terms energy: -167.501175 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -676.282886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.282886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.282886 (E_RNA) where: Base-Base interactions energy: -391.872 where: short stacking energy: -151.026 Base-Backbone interact. energy: 0.997 local terms energy: -159.408124 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: -126.000 (S_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: 327 Temperature: 1.350000 Total energy: -678.236183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.236183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.236183 (E_RNA) where: Base-Base interactions energy: -391.853 where: short stacking energy: -147.567 Base-Backbone interact. energy: 1.386 local terms energy: -161.769613 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -707.575175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.575175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.575175 (E_RNA) where: Base-Base interactions energy: -412.817 where: short stacking energy: -156.789 Base-Backbone interact. energy: 1.907 local terms energy: -170.665175 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: -126.000 (S_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: -698.548611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.548611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.348611 (E_RNA) where: Base-Base interactions energy: -404.052 where: short stacking energy: -153.850 Base-Backbone interact. energy: 0.765 local terms energy: -171.061695 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -698.028123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.028123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.028123 (E_RNA) where: Base-Base interactions energy: -407.827 where: short stacking energy: -151.538 Base-Backbone interact. energy: 2.118 local terms energy: -166.319143 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -690.104215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.104215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.104215 (E_RNA) where: Base-Base interactions energy: -399.877 where: short stacking energy: -152.861 Base-Backbone interact. energy: 1.523 local terms energy: -165.750806 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -688.190645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.190645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.190645 (E_RNA) where: Base-Base interactions energy: -401.625 where: short stacking energy: -153.849 Base-Backbone interact. energy: 1.278 local terms energy: -161.843560 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: -126.000 (S_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: 328 Temperature: 1.150000 Total energy: -690.965436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.965436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.965436 (E_RNA) where: Base-Base interactions energy: -398.838 where: short stacking energy: -153.796 Base-Backbone interact. energy: 1.459 local terms energy: -167.585894 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -692.598334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.598334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.598334 (E_RNA) where: Base-Base interactions energy: -404.184 where: short stacking energy: -156.635 Base-Backbone interact. energy: 1.080 local terms energy: -163.494437 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -689.642677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.642677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.642677 (E_RNA) where: Base-Base interactions energy: -401.057 where: short stacking energy: -153.995 Base-Backbone interact. energy: 1.443 local terms energy: -164.028467 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: -126.000 (S_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: 328 Temperature: 1.300000 Total energy: -688.093782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.093782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.893782 (E_RNA) where: Base-Base interactions energy: -395.371 where: short stacking energy: -155.817 Base-Backbone interact. energy: 0.684 local terms energy: -169.207275 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -686.405597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.405597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.405597 (E_RNA) where: Base-Base interactions energy: -398.452 where: short stacking energy: -158.546 Base-Backbone interact. energy: 1.280 local terms energy: -163.233320 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -705.263245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.263245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.263245 (E_RNA) where: Base-Base interactions energy: -414.704 where: short stacking energy: -158.177 Base-Backbone interact. energy: 1.826 local terms energy: -166.384578 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: -126.000 (S_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: 329 Temperature: 0.950000 Total energy: -699.477275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.477275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.477275 (E_RNA) where: Base-Base interactions energy: -408.092 where: short stacking energy: -153.638 Base-Backbone interact. energy: 0.979 local terms energy: -166.364063 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -698.270802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.270802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.270802 (E_RNA) where: Base-Base interactions energy: -403.513 where: short stacking energy: -159.701 Base-Backbone interact. energy: -0.466 local terms energy: -168.292383 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -693.832830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.832830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.832830 (E_RNA) where: Base-Base interactions energy: -403.092 where: short stacking energy: -157.844 Base-Backbone interact. energy: 1.387 local terms energy: -166.127415 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -691.893957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.893957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.893957 (E_RNA) where: Base-Base interactions energy: -397.631 where: short stacking energy: -154.781 Base-Backbone interact. energy: 1.406 local terms energy: -169.668616 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: -126.000 (S_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: 329 Temperature: 1.150000 Total energy: -690.588003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.588003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.588003 (E_RNA) where: Base-Base interactions energy: -402.990 where: short stacking energy: -152.882 Base-Backbone interact. energy: 1.418 local terms energy: -163.015670 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -690.640181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.640181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.640181 (E_RNA) where: Base-Base interactions energy: -400.099 where: short stacking energy: -160.216 Base-Backbone interact. energy: 1.442 local terms energy: -165.983225 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: -126.000 (S_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: 329 Temperature: 1.250000 Total energy: -685.296150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.296150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.096150 (E_RNA) where: Base-Base interactions energy: -401.828 where: short stacking energy: -150.107 Base-Backbone interact. energy: 1.449 local terms energy: -160.717161 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -687.907756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.907756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.907756 (E_RNA) where: Base-Base interactions energy: -398.605 where: short stacking energy: -155.053 Base-Backbone interact. energy: 1.439 local terms energy: -164.742083 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -695.098675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.098675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.098675 (E_RNA) where: Base-Base interactions energy: -401.748 where: short stacking energy: -157.087 Base-Backbone interact. energy: 1.287 local terms energy: -168.638236 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -705.689407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.689407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.689407 (E_RNA) where: Base-Base interactions energy: -411.891 where: short stacking energy: -152.805 Base-Backbone interact. energy: 1.438 local terms energy: -169.236875 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -707.999914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.999914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.999914 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -158.974 Base-Backbone interact. energy: 0.888 local terms energy: -166.265305 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -696.029533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.029533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.829533 (E_RNA) where: Base-Base interactions energy: -399.232 where: short stacking energy: -159.973 Base-Backbone interact. energy: 1.431 local terms energy: -174.028415 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -700.690984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.690984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.690984 (E_RNA) where: Base-Base interactions energy: -405.608 where: short stacking energy: -158.597 Base-Backbone interact. energy: 1.448 local terms energy: -170.530518 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -680.464474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.464474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.464474 (E_RNA) where: Base-Base interactions energy: -391.744 where: short stacking energy: -152.145 Base-Backbone interact. energy: 0.556 local terms energy: -163.276538 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -697.747369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.747369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.747369 (E_RNA) where: Base-Base interactions energy: -409.933 where: short stacking energy: -149.637 Base-Backbone interact. energy: 1.394 local terms energy: -163.208336 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -690.099258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.099258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.099258 (E_RNA) where: Base-Base interactions energy: -395.125 where: short stacking energy: -153.868 Base-Backbone interact. energy: 0.330 local terms energy: -169.303819 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -676.578189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.578189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.578189 (E_RNA) where: Base-Base interactions energy: -390.603 where: short stacking energy: -147.111 Base-Backbone interact. energy: 1.463 local terms energy: -161.438074 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -682.489728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.489728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.489728 (E_RNA) where: Base-Base interactions energy: -403.000 where: short stacking energy: -150.104 Base-Backbone interact. energy: 2.976 local terms energy: -156.465994 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -13.045 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -677.627600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.627600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.627600 (E_RNA) where: Base-Base interactions energy: -394.168 where: short stacking energy: -155.807 Base-Backbone interact. energy: 1.447 local terms energy: -158.906902 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -11.235 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -700.530271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.530271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.530271 (E_RNA) where: Base-Base interactions energy: -404.217 where: short stacking energy: -160.632 Base-Backbone interact. energy: 1.464 local terms energy: -171.777927 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -696.191353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.191353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.191353 (E_RNA) where: Base-Base interactions energy: -400.779 where: short stacking energy: -158.591 Base-Backbone interact. energy: 1.450 local terms energy: -170.862307 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -700.080046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.080046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.080046 (E_RNA) where: Base-Base interactions energy: -407.816 where: short stacking energy: -159.509 Base-Backbone interact. energy: 0.616 local terms energy: -166.879738 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -699.095227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.095227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.895227 (E_RNA) where: Base-Base interactions energy: -409.345 where: short stacking energy: -149.577 Base-Backbone interact. energy: 1.151 local terms energy: -166.701715 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -692.597133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.597133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.597133 (E_RNA) where: Base-Base interactions energy: -404.064 where: short stacking energy: -150.465 Base-Backbone interact. energy: 1.359 local terms energy: -163.892489 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -688.873084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.873084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.873084 (E_RNA) where: Base-Base interactions energy: -397.665 where: short stacking energy: -154.492 Base-Backbone interact. energy: 1.442 local terms energy: -166.649626 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -684.106965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.106965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.106965 (E_RNA) where: Base-Base interactions energy: -395.410 where: short stacking energy: -156.971 Base-Backbone interact. energy: 1.463 local terms energy: -164.159984 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -686.314109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.314109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.314109 (E_RNA) where: Base-Base interactions energy: -397.120 where: short stacking energy: -153.167 Base-Backbone interact. energy: 1.388 local terms energy: -164.582264 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -682.364595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.364595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.364595 (E_RNA) where: Base-Base interactions energy: -393.461 where: short stacking energy: -153.489 Base-Backbone interact. energy: 1.480 local terms energy: -164.384342 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -682.311488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.311488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.311488 (E_RNA) where: Base-Base interactions energy: -394.572 where: short stacking energy: -156.006 Base-Backbone interact. energy: 0.363 local terms energy: -162.102498 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -697.701921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.701921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.701921 (E_RNA) where: Base-Base interactions energy: -397.430 where: short stacking energy: -160.065 Base-Backbone interact. energy: 1.095 local terms energy: -175.367284 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: -126.000 (S_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: 332 Temperature: 0.950000 Total energy: -699.701436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.701436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.701436 (E_RNA) where: Base-Base interactions energy: -407.394 where: short stacking energy: -156.985 Base-Backbone interact. energy: 1.148 local terms energy: -167.454697 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -700.126829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.126829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.126829 (E_RNA) where: Base-Base interactions energy: -410.988 where: short stacking energy: -161.821 Base-Backbone interact. energy: 1.455 local terms energy: -164.594662 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -697.562710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.562710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.562710 (E_RNA) where: Base-Base interactions energy: -401.681 where: short stacking energy: -153.935 Base-Backbone interact. energy: 1.454 local terms energy: -171.336224 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -680.954100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.954100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.954100 (E_RNA) where: Base-Base interactions energy: -391.463 where: short stacking energy: -151.796 Base-Backbone interact. energy: 1.437 local terms energy: -164.928768 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -11.734 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -681.774972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.774972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.574972 (E_RNA) where: Base-Base interactions energy: -394.918 where: short stacking energy: -151.011 Base-Backbone interact. energy: 1.418 local terms energy: -164.074142 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -684.186932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.186932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.186932 (E_RNA) where: Base-Base interactions energy: -393.766 where: short stacking energy: -155.145 Base-Backbone interact. energy: 1.289 local terms energy: -165.710502 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -693.137355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.137355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.137355 (E_RNA) where: Base-Base interactions energy: -403.694 where: short stacking energy: -159.411 Base-Backbone interact. energy: 1.204 local terms energy: -164.647968 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -10.838 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -679.087283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.087283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.087283 (E_RNA) where: Base-Base interactions energy: -395.138 where: short stacking energy: -151.061 Base-Backbone interact. energy: 1.433 local terms energy: -159.382225 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -683.080772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.080772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.080772 (E_RNA) where: Base-Base interactions energy: -390.699 where: short stacking energy: -154.404 Base-Backbone interact. energy: 1.442 local terms energy: -167.824101 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -43.315 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -697.180106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.180106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.180106 (E_RNA) where: Base-Base interactions energy: -400.639 where: short stacking energy: -156.838 Base-Backbone interact. energy: 1.150 local terms energy: -171.690460 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -709.308683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.308683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.308683 (E_RNA) where: Base-Base interactions energy: -415.027 where: short stacking energy: -157.874 Base-Backbone interact. energy: 0.344 local terms energy: -168.625859 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: -126.000 (S_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: 333 Temperature: 1.000000 Total energy: -696.688058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.688058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.688058 (E_RNA) where: Base-Base interactions energy: -405.890 where: short stacking energy: -158.030 Base-Backbone interact. energy: 0.922 local terms energy: -165.719836 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -11.749 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -697.533101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.533101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.533101 (E_RNA) where: Base-Base interactions energy: -405.520 where: short stacking energy: -157.639 Base-Backbone interact. energy: 0.282 local terms energy: -166.295358 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -694.337161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.337161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.337161 (E_RNA) where: Base-Base interactions energy: -401.285 where: short stacking energy: -157.511 Base-Backbone interact. energy: 1.447 local terms energy: -168.499015 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -11.834 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -686.687714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.687714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.687714 (E_RNA) where: Base-Base interactions energy: -398.564 where: short stacking energy: -155.476 Base-Backbone interact. energy: 1.782 local terms energy: -163.906616 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -692.971724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.971724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.971724 (E_RNA) where: Base-Base interactions energy: -410.038 where: short stacking energy: -161.243 Base-Backbone interact. energy: 1.436 local terms energy: -158.369354 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -681.860421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.860421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.660421 (E_RNA) where: Base-Base interactions energy: -394.111 where: short stacking energy: -153.371 Base-Backbone interact. energy: 1.447 local terms energy: -164.995556 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -677.603650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.603650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.603650 (E_RNA) where: Base-Base interactions energy: -393.376 where: short stacking energy: -153.959 Base-Backbone interact. energy: 2.687 local terms energy: -160.914607 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -669.582594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.582594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.582594 (E_RNA) where: Base-Base interactions energy: -388.530 where: short stacking energy: -147.247 Base-Backbone interact. energy: 1.440 local terms energy: -156.491948 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -697.090678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.090678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.090678 (E_RNA) where: Base-Base interactions energy: -404.526 where: short stacking energy: -158.401 Base-Backbone interact. energy: 1.405 local terms energy: -167.970044 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: -126.000 (S_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: 334 Temperature: 0.950000 Total energy: -694.682857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.682857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.682857 (E_RNA) where: Base-Base interactions energy: -402.931 where: short stacking energy: -155.190 Base-Backbone interact. energy: 2.437 local terms energy: -168.189121 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: -126.000 (S_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: 334 Temperature: 1.000000 Total energy: -693.278311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.278311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.278311 (E_RNA) where: Base-Base interactions energy: -407.691 where: short stacking energy: -153.616 Base-Backbone interact. energy: 1.417 local terms energy: -161.004867 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -696.298407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.298407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.298407 (E_RNA) where: Base-Base interactions energy: -401.457 where: short stacking energy: -155.698 Base-Backbone interact. energy: -1.156 local terms energy: -167.685413 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -687.775104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.775104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.775104 (E_RNA) where: Base-Base interactions energy: -397.808 where: short stacking energy: -155.417 Base-Backbone interact. energy: 1.440 local terms energy: -165.406903 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -689.822037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.822037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.822037 (E_RNA) where: Base-Base interactions energy: -397.452 where: short stacking energy: -157.067 Base-Backbone interact. energy: 1.392 local terms energy: -167.761866 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -695.642562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.642562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.642562 (E_RNA) where: Base-Base interactions energy: -405.033 where: short stacking energy: -158.087 Base-Backbone interact. energy: 1.922 local terms energy: -166.531488 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -682.257224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.257224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.257224 (E_RNA) where: Base-Base interactions energy: -393.423 where: short stacking energy: -154.003 Base-Backbone interact. energy: 1.362 local terms energy: -164.196657 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -672.753800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.753800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.753800 (E_RNA) where: Base-Base interactions energy: -388.176 where: short stacking energy: -143.681 Base-Backbone interact. energy: 1.423 local terms energy: -160.001578 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -673.733420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.733420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.733420 (E_RNA) where: Base-Base interactions energy: -389.064 where: short stacking energy: -148.103 Base-Backbone interact. energy: 1.770 local terms energy: -160.439455 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -11.402 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -704.279932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.279932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.279932 (E_RNA) where: Base-Base interactions energy: -414.171 where: short stacking energy: -156.751 Base-Backbone interact. energy: 1.440 local terms energy: -165.549056 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -694.914828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.914828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.914828 (E_RNA) where: Base-Base interactions energy: -403.334 where: short stacking energy: -159.164 Base-Backbone interact. energy: 1.467 local terms energy: -167.048260 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: -126.000 (S_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: 335 Temperature: 1.000000 Total energy: -690.527401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.527401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.527401 (E_RNA) where: Base-Base interactions energy: -398.600 where: short stacking energy: -153.428 Base-Backbone interact. energy: 1.463 local terms energy: -167.391004 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: -126.000 (S_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: 335 Temperature: 1.050000 Total energy: -699.113460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.113460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.113460 (E_RNA) where: Base-Base interactions energy: -408.574 where: short stacking energy: -155.463 Base-Backbone interact. energy: 1.097 local terms energy: -165.636196 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -683.665540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.665540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.665540 (E_RNA) where: Base-Base interactions energy: -391.562 where: short stacking energy: -153.093 Base-Backbone interact. energy: 0.751 local terms energy: -166.853962 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -11.926 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -690.277218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.277218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.277218 (E_RNA) where: Base-Base interactions energy: -393.025 where: short stacking energy: -155.151 Base-Backbone interact. energy: 1.367 local terms energy: -172.619635 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -680.787122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.787122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.787122 (E_RNA) where: Base-Base interactions energy: -396.530 where: short stacking energy: -157.804 Base-Backbone interact. energy: 1.468 local terms energy: -159.724890 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -685.034063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.034063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.034063 (E_RNA) where: Base-Base interactions energy: -398.280 where: short stacking energy: -146.965 Base-Backbone interact. energy: 1.386 local terms energy: -162.139405 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -684.484519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.484519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.484519 (E_RNA) where: Base-Base interactions energy: -395.851 where: short stacking energy: -147.006 Base-Backbone interact. energy: 1.442 local terms energy: -164.075602 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -677.756578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.756578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.756578 (E_RNA) where: Base-Base interactions energy: -389.533 where: short stacking energy: -150.779 Base-Backbone interact. energy: 1.438 local terms energy: -163.661608 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -12.728 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -696.111368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.111368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.111368 (E_RNA) where: Base-Base interactions energy: -399.225 where: short stacking energy: -158.788 Base-Backbone interact. energy: 1.451 local terms energy: -172.337916 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -708.056614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.056614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.056614 (E_RNA) where: Base-Base interactions energy: -412.537 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.355 local terms energy: -169.164924 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -696.179173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.179173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.179173 (E_RNA) where: Base-Base interactions energy: -406.338 where: short stacking energy: -155.242 Base-Backbone interact. energy: 2.714 local terms energy: -166.555017 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: -126.000 (S_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: 336 Temperature: 1.050000 Total energy: -695.307223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.307223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.307223 (E_RNA) where: Base-Base interactions energy: -405.897 where: short stacking energy: -152.766 Base-Backbone interact. energy: 1.031 local terms energy: -164.441249 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -694.882353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.882353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.882353 (E_RNA) where: Base-Base interactions energy: -405.822 where: short stacking energy: -152.283 Base-Backbone interact. energy: 1.560 local terms energy: -164.620079 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -691.950546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.950546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.950546 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -153.406 Base-Backbone interact. energy: 0.574 local terms energy: -157.498673 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -691.058711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.058711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.058711 (E_RNA) where: Base-Base interactions energy: -408.643 where: short stacking energy: -148.618 Base-Backbone interact. energy: 1.806 local terms energy: -158.221456 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -670.518460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.518460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.518460 (E_RNA) where: Base-Base interactions energy: -389.334 where: short stacking energy: -144.953 Base-Backbone interact. energy: 1.372 local terms energy: -156.556281 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -684.142804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.142804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.142804 (E_RNA) where: Base-Base interactions energy: -396.002 where: short stacking energy: -154.183 Base-Backbone interact. energy: 1.440 local terms energy: -163.580293 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -10.521 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -678.304571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.304571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.104571 (E_RNA) where: Base-Base interactions energy: -393.906 where: short stacking energy: -150.289 Base-Backbone interact. energy: 1.434 local terms energy: -161.633166 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -695.944835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.944835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.944835 (E_RNA) where: Base-Base interactions energy: -402.402 where: short stacking energy: -153.265 Base-Backbone interact. energy: 1.460 local terms energy: -169.002890 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -701.909425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.909425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.909425 (E_RNA) where: Base-Base interactions energy: -412.230 where: short stacking energy: -156.428 Base-Backbone interact. energy: 1.462 local terms energy: -165.141507 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -689.228382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.228382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.228382 (E_RNA) where: Base-Base interactions energy: -398.313 where: short stacking energy: -153.918 Base-Backbone interact. energy: 1.473 local terms energy: -166.387701 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -691.059633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.059633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.059633 (E_RNA) where: Base-Base interactions energy: -401.674 where: short stacking energy: -149.708 Base-Backbone interact. energy: 0.422 local terms energy: -163.807511 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: -126.000 (S_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: 337 Temperature: 1.100000 Total energy: -698.578565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.578565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.578565 (E_RNA) where: Base-Base interactions energy: -407.114 where: short stacking energy: -157.811 Base-Backbone interact. energy: 2.532 local terms energy: -167.996791 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: -126.000 (S_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: 337 Temperature: 1.150000 Total energy: -685.692240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.692240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.492240 (E_RNA) where: Base-Base interactions energy: -396.259 where: short stacking energy: -154.737 Base-Backbone interact. energy: 1.464 local terms energy: -166.697101 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -687.573898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.573898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.573898 (E_RNA) where: Base-Base interactions energy: -403.049 where: short stacking energy: -148.000 Base-Backbone interact. energy: 1.552 local terms energy: -160.076658 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -687.445778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.445778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.445778 (E_RNA) where: Base-Base interactions energy: -400.949 where: short stacking energy: -158.777 Base-Backbone interact. energy: 3.610 local terms energy: -164.106795 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -686.000151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.000151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.000151 (E_RNA) where: Base-Base interactions energy: -401.574 where: short stacking energy: -150.512 Base-Backbone interact. energy: 1.650 local terms energy: -160.075603 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -673.399616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.399616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.399616 (E_RNA) where: Base-Base interactions energy: -385.896 where: short stacking energy: -146.909 Base-Backbone interact. energy: 1.448 local terms energy: -162.951253 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -693.795736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.795736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.795736 (E_RNA) where: Base-Base interactions energy: -402.572 where: short stacking energy: -156.563 Base-Backbone interact. energy: 1.384 local terms energy: -166.608084 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -696.588997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.588997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.588997 (E_RNA) where: Base-Base interactions energy: -400.162 where: short stacking energy: -156.066 Base-Backbone interact. energy: 1.403 local terms energy: -171.829942 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -699.318850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.318850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.318850 (E_RNA) where: Base-Base interactions energy: -407.150 where: short stacking energy: -160.741 Base-Backbone interact. energy: 1.459 local terms energy: -167.628586 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -11.373 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -686.469483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.469483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.469483 (E_RNA) where: Base-Base interactions energy: -397.988 where: short stacking energy: -157.518 Base-Backbone interact. energy: 1.435 local terms energy: -163.916781 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: -126.000 (S_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: 338 Temperature: 1.100000 Total energy: -680.436940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.436940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.436940 (E_RNA) where: Base-Base interactions energy: -396.193 where: short stacking energy: -155.856 Base-Backbone interact. energy: 1.341 local terms energy: -159.584964 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -689.449077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.449077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.449077 (E_RNA) where: Base-Base interactions energy: -400.036 where: short stacking energy: -147.696 Base-Backbone interact. energy: 1.542 local terms energy: -164.954832 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -686.256766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.256766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.256766 (E_RNA) where: Base-Base interactions energy: -398.388 where: short stacking energy: -153.525 Base-Backbone interact. energy: 0.635 local terms energy: -162.504373 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -681.762117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.762117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.762117 (E_RNA) where: Base-Base interactions energy: -394.807 where: short stacking energy: -151.437 Base-Backbone interact. energy: 1.460 local terms energy: -162.414927 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: -126.000 (S_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: 338 Temperature: 1.300000 Total energy: -683.522592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.522592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.522592 (E_RNA) where: Base-Base interactions energy: -400.050 where: short stacking energy: -153.816 Base-Backbone interact. energy: 2.030 local terms energy: -159.502125 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -10.399 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -673.598503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.598503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.598503 (E_RNA) where: Base-Base interactions energy: -386.076 where: short stacking energy: -144.618 Base-Backbone interact. energy: 1.718 local terms energy: -163.240573 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -701.909203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.909203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.909203 (E_RNA) where: Base-Base interactions energy: -402.716 where: short stacking energy: -158.267 Base-Backbone interact. energy: 1.423 local terms energy: -174.616638 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -704.129003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.129003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.129003 (E_RNA) where: Base-Base interactions energy: -411.403 where: short stacking energy: -151.904 Base-Backbone interact. energy: 1.422 local terms energy: -168.147777 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -700.637768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.637768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.637768 (E_RNA) where: Base-Base interactions energy: -407.122 where: short stacking energy: -156.325 Base-Backbone interact. energy: 0.564 local terms energy: -168.079845 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -44.255 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -689.450945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.450945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.450945 (E_RNA) where: Base-Base interactions energy: -396.977 where: short stacking energy: -154.934 Base-Backbone interact. energy: 1.368 local terms energy: -167.842410 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: -126.000 (S_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: 339 Temperature: 1.100000 Total energy: -677.146221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.146221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.146221 (E_RNA) where: Base-Base interactions energy: -392.033 where: short stacking energy: -156.550 Base-Backbone interact. energy: 1.413 local terms energy: -160.526316 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -689.587250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.587250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.587250 (E_RNA) where: Base-Base interactions energy: -398.659 where: short stacking energy: -156.997 Base-Backbone interact. energy: 1.493 local terms energy: -166.421308 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -11.987 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -683.988584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.988584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.988584 (E_RNA) where: Base-Base interactions energy: -393.757 where: short stacking energy: -152.605 Base-Backbone interact. energy: 0.591 local terms energy: -164.822364 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -678.187445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.187445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.187445 (E_RNA) where: Base-Base interactions energy: -391.203 where: short stacking energy: -145.321 Base-Backbone interact. energy: 1.307 local terms energy: -162.291211 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -686.328919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.328919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.328919 (E_RNA) where: Base-Base interactions energy: -396.145 where: short stacking energy: -148.062 Base-Backbone interact. energy: 1.004 local terms energy: -165.188437 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -677.436976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.436976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.436976 (E_RNA) where: Base-Base interactions energy: -391.594 where: short stacking energy: -148.441 Base-Backbone interact. energy: 1.417 local terms energy: -161.260565 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -711.139137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.139137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.139137 (E_RNA) where: Base-Base interactions energy: -422.184 where: short stacking energy: -156.334 Base-Backbone interact. energy: 1.403 local terms energy: -164.357441 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -701.730860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.730860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.730860 (E_RNA) where: Base-Base interactions energy: -406.310 where: short stacking energy: -151.924 Base-Backbone interact. energy: 1.435 local terms energy: -170.855577 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -691.238763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.238763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.238763 (E_RNA) where: Base-Base interactions energy: -404.086 where: short stacking energy: -148.513 Base-Backbone interact. energy: 1.244 local terms energy: -162.397014 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -700.958421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.958421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.958421 (E_RNA) where: Base-Base interactions energy: -410.081 where: short stacking energy: -157.051 Base-Backbone interact. energy: 0.336 local terms energy: -165.213069 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -11.650 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -691.238156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.238156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.038156 (E_RNA) where: Base-Base interactions energy: -402.453 where: short stacking energy: -158.082 Base-Backbone interact. energy: 1.456 local terms energy: -166.040854 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -691.716402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.716402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.716402 (E_RNA) where: Base-Base interactions energy: -397.662 where: short stacking energy: -159.251 Base-Backbone interact. energy: 1.168 local terms energy: -169.222280 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -686.767980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.767980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.767980 (E_RNA) where: Base-Base interactions energy: -394.188 where: short stacking energy: -152.625 Base-Backbone interact. energy: 1.454 local terms energy: -168.033707 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -690.078375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.078375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.078375 (E_RNA) where: Base-Base interactions energy: -397.961 where: short stacking energy: -158.411 Base-Backbone interact. energy: 2.742 local terms energy: -168.859766 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -685.465251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.465251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.465251 (E_RNA) where: Base-Base interactions energy: -397.385 where: short stacking energy: -153.534 Base-Backbone interact. energy: 1.367 local terms energy: -163.446315 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -678.616803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.616803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.616803 (E_RNA) where: Base-Base interactions energy: -389.894 where: short stacking energy: -148.552 Base-Backbone interact. energy: 1.434 local terms energy: -164.157109 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -707.507170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.507170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.507170 (E_RNA) where: Base-Base interactions energy: -415.201 where: short stacking energy: -152.377 Base-Backbone interact. energy: 1.988 local terms energy: -168.293340 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -703.646285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.646285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.646285 (E_RNA) where: Base-Base interactions energy: -411.774 where: short stacking energy: -152.719 Base-Backbone interact. energy: 1.177 local terms energy: -167.049166 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -700.858699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.858699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.858699 (E_RNA) where: Base-Base interactions energy: -404.409 where: short stacking energy: -154.349 Base-Backbone interact. energy: 1.446 local terms energy: -171.895063 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -695.877255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.877255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.877255 (E_RNA) where: Base-Base interactions energy: -404.019 where: short stacking energy: -157.103 Base-Backbone interact. energy: 1.229 local terms energy: -167.087084 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -699.965643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.965643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.965643 (E_RNA) where: Base-Base interactions energy: -410.550 where: short stacking energy: -155.051 Base-Backbone interact. energy: 1.445 local terms energy: -164.860198 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -687.865288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.865288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.865288 (E_RNA) where: Base-Base interactions energy: -399.639 where: short stacking energy: -153.133 Base-Backbone interact. energy: 1.433 local terms energy: -163.659151 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -682.463283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.463283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.463283 (E_RNA) where: Base-Base interactions energy: -391.726 where: short stacking energy: -147.847 Base-Backbone interact. energy: 1.354 local terms energy: -166.090563 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -693.520530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.520530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.520530 (E_RNA) where: Base-Base interactions energy: -400.821 where: short stacking energy: -155.427 Base-Backbone interact. energy: 1.419 local terms energy: -168.118183 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -686.145217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.145217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.145217 (E_RNA) where: Base-Base interactions energy: -398.679 where: short stacking energy: -142.199 Base-Backbone interact. energy: 1.219 local terms energy: -162.686049 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -686.406289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.406289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.406289 (E_RNA) where: Base-Base interactions energy: -394.420 where: short stacking energy: -150.963 Base-Backbone interact. energy: 1.434 local terms energy: -167.419593 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -705.689801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.689801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.689801 (E_RNA) where: Base-Base interactions energy: -415.529 where: short stacking energy: -153.158 Base-Backbone interact. energy: 1.337 local terms energy: -165.498354 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -701.078241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.078241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.078241 (E_RNA) where: Base-Base interactions energy: -406.252 where: short stacking energy: -155.560 Base-Backbone interact. energy: 1.423 local terms energy: -170.249481 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -697.822197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.822197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.822197 (E_RNA) where: Base-Base interactions energy: -402.060 where: short stacking energy: -159.709 Base-Backbone interact. energy: 1.078 local terms energy: -170.840306 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -690.313923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.313923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.313923 (E_RNA) where: Base-Base interactions energy: -402.053 where: short stacking energy: -153.884 Base-Backbone interact. energy: 1.441 local terms energy: -163.702627 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -11.144 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -693.843155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.843155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.843155 (E_RNA) where: Base-Base interactions energy: -399.843 where: short stacking energy: -156.671 Base-Backbone interact. energy: 1.437 local terms energy: -169.437325 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -705.040723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.040723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.040723 (E_RNA) where: Base-Base interactions energy: -412.539 where: short stacking energy: -152.729 Base-Backbone interact. energy: 0.033 local terms energy: -166.534366 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -693.468885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.468885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.468885 (E_RNA) where: Base-Base interactions energy: -406.207 where: short stacking energy: -151.475 Base-Backbone interact. energy: 1.281 local terms energy: -162.543068 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -696.744839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.744839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.744839 (E_RNA) where: Base-Base interactions energy: -402.984 where: short stacking energy: -155.356 Base-Backbone interact. energy: 0.953 local terms energy: -168.713318 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -678.771332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.771332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.771332 (E_RNA) where: Base-Base interactions energy: -389.335 where: short stacking energy: -144.932 Base-Backbone interact. energy: 1.001 local terms energy: -164.437126 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: -126.000 (S_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: 342 Temperature: 1.350000 Total energy: -676.042434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.042434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.042434 (E_RNA) where: Base-Base interactions energy: -387.308 where: short stacking energy: -147.515 Base-Backbone interact. energy: 1.466 local terms energy: -164.199934 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -707.215504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.215504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.215504 (E_RNA) where: Base-Base interactions energy: -418.988 where: short stacking energy: -155.799 Base-Backbone interact. energy: 1.820 local terms energy: -164.048077 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -703.167527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.167527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.167527 (E_RNA) where: Base-Base interactions energy: -411.272 where: short stacking energy: -149.530 Base-Backbone interact. energy: 1.360 local terms energy: -167.255389 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -699.020490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.020490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.020490 (E_RNA) where: Base-Base interactions energy: -406.010 where: short stacking energy: -152.497 Base-Backbone interact. energy: 1.428 local terms energy: -168.438283 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -687.125130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.125130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.125130 (E_RNA) where: Base-Base interactions energy: -393.392 where: short stacking energy: -148.765 Base-Backbone interact. energy: 1.403 local terms energy: -169.136256 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -686.226406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.226406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.226406 (E_RNA) where: Base-Base interactions energy: -393.082 where: short stacking energy: -152.466 Base-Backbone interact. energy: 0.599 local terms energy: -167.743212 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -691.749807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.749807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.749807 (E_RNA) where: Base-Base interactions energy: -401.815 where: short stacking energy: -157.812 Base-Backbone interact. energy: 0.663 local terms energy: -164.597852 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: -126.000 (S_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: 343 Temperature: 1.200000 Total energy: -689.697431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.697431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.697431 (E_RNA) where: Base-Base interactions energy: -396.777 where: short stacking energy: -155.023 Base-Backbone interact. energy: 1.439 local terms energy: -168.359496 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -706.500880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.500880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.500880 (E_RNA) where: Base-Base interactions energy: -418.435 where: short stacking energy: -153.510 Base-Backbone interact. energy: 1.880 local terms energy: -163.945456 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -682.043005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.043005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.043005 (E_RNA) where: Base-Base interactions energy: -399.860 where: short stacking energy: -147.266 Base-Backbone interact. energy: 2.412 local terms energy: -158.595076 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: -126.000 (S_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: 343 Temperature: 1.350000 Total energy: -677.082324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.082324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.082324 (E_RNA) where: Base-Base interactions energy: -388.803 where: short stacking energy: -149.194 Base-Backbone interact. energy: 1.428 local terms energy: -163.706983 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -706.285315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.285315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.285315 (E_RNA) where: Base-Base interactions energy: -415.604 where: short stacking energy: -151.077 Base-Backbone interact. energy: 0.926 local terms energy: -165.607956 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -697.680672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.680672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.680672 (E_RNA) where: Base-Base interactions energy: -407.066 where: short stacking energy: -150.545 Base-Backbone interact. energy: 1.166 local terms energy: -165.781051 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: -126.000 (S_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: 344 Temperature: 1.000000 Total energy: -686.850888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.850888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.850888 (E_RNA) where: Base-Base interactions energy: -397.331 where: short stacking energy: -152.918 Base-Backbone interact. energy: 1.467 local terms energy: -164.986905 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -690.687512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.687512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.687512 (E_RNA) where: Base-Base interactions energy: -402.022 where: short stacking energy: -157.145 Base-Backbone interact. energy: 1.446 local terms energy: -164.110702 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: -126.000 (S_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: 344 Temperature: 1.100000 Total energy: -690.018630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.018630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.018630 (E_RNA) where: Base-Base interactions energy: -400.879 where: short stacking energy: -156.636 Base-Backbone interact. energy: 0.993 local terms energy: -164.132051 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -684.452627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.452627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.452627 (E_RNA) where: Base-Base interactions energy: -393.661 where: short stacking energy: -149.108 Base-Backbone interact. energy: 1.385 local terms energy: -166.175856 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -687.582806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.582806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.382806 (E_RNA) where: Base-Base interactions energy: -400.585 where: short stacking energy: -155.358 Base-Backbone interact. energy: 1.368 local terms energy: -164.166104 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -683.612926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.612926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.412926 (E_RNA) where: Base-Base interactions energy: -397.492 where: short stacking energy: -151.491 Base-Backbone interact. energy: 0.680 local terms energy: -162.600834 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -681.398547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.398547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.398547 (E_RNA) where: Base-Base interactions energy: -395.484 where: short stacking energy: -151.072 Base-Backbone interact. energy: 1.412 local terms energy: -161.326073 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -681.592628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.592628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.392628 (E_RNA) where: Base-Base interactions energy: -401.532 where: short stacking energy: -152.499 Base-Backbone interact. energy: 0.952 local terms energy: -156.812719 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -11.052 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -707.602321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.602321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.602321 (E_RNA) where: Base-Base interactions energy: -413.765 where: short stacking energy: -152.977 Base-Backbone interact. energy: 0.832 local terms energy: -168.669093 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: -126.000 (S_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: 345 Temperature: 0.950000 Total energy: -691.387328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.387328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.387328 (E_RNA) where: Base-Base interactions energy: -398.197 where: short stacking energy: -154.828 Base-Backbone interact. energy: 1.462 local terms energy: -168.651943 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -700.257223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.257223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.257223 (E_RNA) where: Base-Base interactions energy: -404.204 where: short stacking energy: -158.783 Base-Backbone interact. energy: 1.437 local terms energy: -171.490163 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -699.857001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.857001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.857001 (E_RNA) where: Base-Base interactions energy: -408.527 where: short stacking energy: -159.636 Base-Backbone interact. energy: 1.428 local terms energy: -166.757828 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: -126.000 (S_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: 345 Temperature: 1.100000 Total energy: -695.700000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.700000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.700000 (E_RNA) where: Base-Base interactions energy: -402.151 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.373 local terms energy: -167.176017 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -689.209491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.209491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.209491 (E_RNA) where: Base-Base interactions energy: -398.072 where: short stacking energy: -155.755 Base-Backbone interact. energy: 1.455 local terms energy: -166.592442 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -682.846387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.846387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.846387 (E_RNA) where: Base-Base interactions energy: -397.639 where: short stacking energy: -154.734 Base-Backbone interact. energy: 2.041 local terms energy: -161.248275 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: -126.000 (S_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: 345 Temperature: 1.250000 Total energy: -681.454360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.454360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.454360 (E_RNA) where: Base-Base interactions energy: -391.723 where: short stacking energy: -146.837 Base-Backbone interact. energy: 1.421 local terms energy: -165.152790 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -675.662783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.662783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.462783 (E_RNA) where: Base-Base interactions energy: -388.077 where: short stacking energy: -152.109 Base-Backbone interact. energy: 1.430 local terms energy: -164.816083 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -678.308341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.308341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.308341 (E_RNA) where: Base-Base interactions energy: -390.107 where: short stacking energy: -146.185 Base-Backbone interact. energy: 1.273 local terms energy: -163.473888 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -703.287996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.287996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.287996 (E_RNA) where: Base-Base interactions energy: -415.294 where: short stacking energy: -151.186 Base-Backbone interact. energy: 0.733 local terms energy: -162.727033 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: -126.000 (S_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: 346 Temperature: 0.950000 Total energy: -696.357719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.357719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.357719 (E_RNA) where: Base-Base interactions energy: -406.024 where: short stacking energy: -152.982 Base-Backbone interact. energy: 1.433 local terms energy: -165.767333 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -706.268236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.268236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.268236 (E_RNA) where: Base-Base interactions energy: -412.092 where: short stacking energy: -157.645 Base-Backbone interact. energy: 0.725 local terms energy: -168.900718 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -696.478308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.478308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.478308 (E_RNA) where: Base-Base interactions energy: -403.540 where: short stacking energy: -151.820 Base-Backbone interact. energy: 1.418 local terms energy: -168.356359 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: -126.000 (S_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: 346 Temperature: 1.100000 Total energy: -695.709019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.709019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.709019 (E_RNA) where: Base-Base interactions energy: -405.495 where: short stacking energy: -153.033 Base-Backbone interact. energy: 1.446 local terms energy: -165.659621 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -689.646980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.646980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.646980 (E_RNA) where: Base-Base interactions energy: -405.361 where: short stacking energy: -153.337 Base-Backbone interact. energy: 1.172 local terms energy: -159.458024 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -10.525 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: -126.000 (S_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: 346 Temperature: 1.200000 Total energy: -685.316170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.316170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.316170 (E_RNA) where: Base-Base interactions energy: -398.430 where: short stacking energy: -155.220 Base-Backbone interact. energy: 2.084 local terms energy: -162.969954 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -685.736256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.736256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.736256 (E_RNA) where: Base-Base interactions energy: -397.079 where: short stacking energy: -154.753 Base-Backbone interact. energy: 2.034 local terms energy: -164.691256 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -44.111 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -683.647174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.647174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.647174 (E_RNA) where: Base-Base interactions energy: -398.517 where: short stacking energy: -154.528 Base-Backbone interact. energy: 3.296 local terms energy: -162.426566 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: -126.000 (S_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: 346 Temperature: 1.350000 Total energy: -684.435722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.435722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.435722 (E_RNA) where: Base-Base interactions energy: -396.300 where: short stacking energy: -144.979 Base-Backbone interact. energy: 1.348 local terms energy: -163.483316 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -696.496855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.496855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.496855 (E_RNA) where: Base-Base interactions energy: -407.237 where: short stacking energy: -152.411 Base-Backbone interact. energy: 2.106 local terms energy: -165.365175 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -700.045773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.045773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.045773 (E_RNA) where: Base-Base interactions energy: -404.938 where: short stacking energy: -159.879 Base-Backbone interact. energy: 0.998 local terms energy: -170.105349 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: -126.000 (S_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: 347 Temperature: 1.000000 Total energy: -695.290753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.290753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.290753 (E_RNA) where: Base-Base interactions energy: -404.025 where: short stacking energy: -157.861 Base-Backbone interact. energy: 1.418 local terms energy: -166.683710 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -695.739767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.739767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.739767 (E_RNA) where: Base-Base interactions energy: -400.112 where: short stacking energy: -157.095 Base-Backbone interact. energy: 1.389 local terms energy: -171.016578 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: -126.000 (S_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: 347 Temperature: 1.100000 Total energy: -694.747714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.747714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.547714 (E_RNA) where: Base-Base interactions energy: -406.061 where: short stacking energy: -159.899 Base-Backbone interact. energy: 1.702 local terms energy: -166.188328 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -12.052 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -689.844217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.844217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.844217 (E_RNA) where: Base-Base interactions energy: -407.298 where: short stacking energy: -152.197 Base-Backbone interact. energy: 0.982 local terms energy: -157.528224 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: -126.000 (S_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: 347 Temperature: 1.200000 Total energy: -686.346673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.346673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.346673 (E_RNA) where: Base-Base interactions energy: -399.648 where: short stacking energy: -147.259 Base-Backbone interact. energy: 1.388 local terms energy: -162.086224 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -694.246996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.246996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.246996 (E_RNA) where: Base-Base interactions energy: -404.104 where: short stacking energy: -155.350 Base-Backbone interact. energy: 1.446 local terms energy: -165.588831 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -677.157256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.157256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.157256 (E_RNA) where: Base-Base interactions energy: -386.628 where: short stacking energy: -146.262 Base-Backbone interact. energy: 1.336 local terms energy: -165.865188 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: -126.000 (S_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: 347 Temperature: 1.350000 Total energy: -682.376910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.376910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.376910 (E_RNA) where: Base-Base interactions energy: -391.072 where: short stacking energy: -154.305 Base-Backbone interact. energy: 1.450 local terms energy: -166.754269 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -705.426988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.426988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.426988 (E_RNA) where: Base-Base interactions energy: -411.190 where: short stacking energy: -155.072 Base-Backbone interact. energy: 1.033 local terms energy: -169.269785 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -696.865135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.865135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.865135 (E_RNA) where: Base-Base interactions energy: -407.719 where: short stacking energy: -149.857 Base-Backbone interact. energy: 1.346 local terms energy: -164.492070 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -696.463689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.463689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.463689 (E_RNA) where: Base-Base interactions energy: -403.008 where: short stacking energy: -153.419 Base-Backbone interact. energy: 1.452 local terms energy: -168.908118 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -693.105094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.105094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.105094 (E_RNA) where: Base-Base interactions energy: -399.970 where: short stacking energy: -156.017 Base-Backbone interact. energy: 1.455 local terms energy: -168.590543 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: -126.000 (S_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: 348 Temperature: 1.100000 Total energy: -700.636359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.636359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.636359 (E_RNA) where: Base-Base interactions energy: -412.373 where: short stacking energy: -153.651 Base-Backbone interact. energy: 1.984 local terms energy: -164.246918 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -691.843967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.843967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.843967 (E_RNA) where: Base-Base interactions energy: -399.578 where: short stacking energy: -157.403 Base-Backbone interact. energy: 1.429 local terms energy: -167.695044 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -690.938707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.938707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.938707 (E_RNA) where: Base-Base interactions energy: -409.390 where: short stacking energy: -149.458 Base-Backbone interact. energy: 1.414 local terms energy: -156.963157 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -12.279 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: -126.000 (S_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: 348 Temperature: 1.250000 Total energy: -686.511947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.511947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.511947 (E_RNA) where: Base-Base interactions energy: -397.992 where: short stacking energy: -156.429 Base-Backbone interact. energy: 1.436 local terms energy: -163.955682 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -678.899281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.899281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.899281 (E_RNA) where: Base-Base interactions energy: -394.307 where: short stacking energy: -154.554 Base-Backbone interact. energy: 2.777 local terms energy: -161.369490 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -676.471159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.471159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.471159 (E_RNA) where: Base-Base interactions energy: -390.730 where: short stacking energy: -149.887 Base-Backbone interact. energy: 1.109 local terms energy: -160.849435 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -11.284 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -698.812166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.812166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.812166 (E_RNA) where: Base-Base interactions energy: -406.025 where: short stacking energy: -157.965 Base-Backbone interact. energy: 1.419 local terms energy: -168.206602 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -698.993666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.993666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.993666 (E_RNA) where: Base-Base interactions energy: -406.602 where: short stacking energy: -153.816 Base-Backbone interact. energy: 1.573 local terms energy: -167.963890 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -694.669300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.669300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.669300 (E_RNA) where: Base-Base interactions energy: -406.913 where: short stacking energy: -156.236 Base-Backbone interact. energy: 1.430 local terms energy: -163.186422 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: -126.000 (S_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: 349 Temperature: 1.050000 Total energy: -696.373496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.373496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.373496 (E_RNA) where: Base-Base interactions energy: -407.029 where: short stacking energy: -152.832 Base-Backbone interact. energy: 2.268 local terms energy: -165.612318 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -703.728856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.728856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.728856 (E_RNA) where: Base-Base interactions energy: -416.865 where: short stacking energy: -153.952 Base-Backbone interact. energy: 1.435 local terms energy: -162.298835 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -694.384780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.384780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.384780 (E_RNA) where: Base-Base interactions energy: -400.070 where: short stacking energy: -161.402 Base-Backbone interact. energy: 1.438 local terms energy: -169.752747 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -678.302721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.302721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.102721 (E_RNA) where: Base-Base interactions energy: -390.995 where: short stacking energy: -150.470 Base-Backbone interact. energy: 1.196 local terms energy: -164.303659 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -681.503453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.503453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.503453 (E_RNA) where: Base-Base interactions energy: -388.715 where: short stacking energy: -144.611 Base-Backbone interact. energy: 0.749 local terms energy: -167.537411 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: -126.000 (S_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: 349 Temperature: 1.300000 Total energy: -682.929582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.929582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.929582 (E_RNA) where: Base-Base interactions energy: -394.718 where: short stacking energy: -147.467 Base-Backbone interact. energy: 1.142 local terms energy: -163.352947 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -683.713105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.713105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.713105 (E_RNA) where: Base-Base interactions energy: -394.831 where: short stacking energy: -152.883 Base-Backbone interact. energy: 2.334 local terms energy: -165.216609 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -700.911711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.911711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.911711 (E_RNA) where: Base-Base interactions energy: -402.266 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.138 local terms energy: -172.507912 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -698.543924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.543924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.543924 (E_RNA) where: Base-Base interactions energy: -410.974 where: short stacking energy: -153.738 Base-Backbone interact. energy: 1.811 local terms energy: -163.381660 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -703.600170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.600170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.600170 (E_RNA) where: Base-Base interactions energy: -414.081 where: short stacking energy: -153.951 Base-Backbone interact. energy: 1.825 local terms energy: -165.344825 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -694.136316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.136316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.136316 (E_RNA) where: Base-Base interactions energy: -409.886 where: short stacking energy: -156.535 Base-Backbone interact. energy: 1.407 local terms energy: -159.656740 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: -126.000 (S_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: 350 Temperature: 1.100000 Total energy: -694.252876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.252876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.252876 (E_RNA) where: Base-Base interactions energy: -401.738 where: short stacking energy: -161.789 Base-Backbone interact. energy: 0.623 local terms energy: -167.137417 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -693.338360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.338360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.338360 (E_RNA) where: Base-Base interactions energy: -409.441 where: short stacking energy: -154.454 Base-Backbone interact. energy: 1.256 local terms energy: -159.153120 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -11.298 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -693.878315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.878315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.878315 (E_RNA) where: Base-Base interactions energy: -402.956 where: short stacking energy: -156.676 Base-Backbone interact. energy: 1.403 local terms energy: -166.326025 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -685.032170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.032170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.032170 (E_RNA) where: Base-Base interactions energy: -397.258 where: short stacking energy: -147.228 Base-Backbone interact. energy: 1.181 local terms energy: -162.955062 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: -126.000 (S_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: 350 Temperature: 1.300000 Total energy: -686.501279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.501279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.501279 (E_RNA) where: Base-Base interactions energy: -398.058 where: short stacking energy: -149.669 Base-Backbone interact. energy: 1.336 local terms energy: -163.779524 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -680.947386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.947386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.947386 (E_RNA) where: Base-Base interactions energy: -393.272 where: short stacking energy: -154.094 Base-Backbone interact. energy: 0.853 local terms energy: -162.528378 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -701.896311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.896311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.896311 (E_RNA) where: Base-Base interactions energy: -411.566 where: short stacking energy: -158.970 Base-Backbone interact. energy: 0.329 local terms energy: -164.659383 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -9.099 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: -126.000 (S_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: 351 Temperature: 0.950000 Total energy: -699.081047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.081047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.081047 (E_RNA) where: Base-Base interactions energy: -406.195 where: short stacking energy: -156.076 Base-Backbone interact. energy: 1.441 local terms energy: -168.326866 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -703.005788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.005788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.005788 (E_RNA) where: Base-Base interactions energy: -411.962 where: short stacking energy: -150.289 Base-Backbone interact. energy: 1.258 local terms energy: -166.301913 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: -126.000 (S_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: 351 Temperature: 1.050000 Total energy: -687.542904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.542904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.542904 (E_RNA) where: Base-Base interactions energy: -396.627 where: short stacking energy: -147.570 Base-Backbone interact. energy: 0.228 local terms energy: -165.144411 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -688.293938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.293938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.293938 (E_RNA) where: Base-Base interactions energy: -398.442 where: short stacking energy: -159.723 Base-Backbone interact. energy: 1.606 local terms energy: -165.458030 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: -126.000 (S_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: 351 Temperature: 1.150000 Total energy: -685.187689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.187689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.187689 (E_RNA) where: Base-Base interactions energy: -398.283 where: short stacking energy: -148.606 Base-Backbone interact. energy: 1.396 local terms energy: -162.300063 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -686.512725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.512725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.512725 (E_RNA) where: Base-Base interactions energy: -397.995 where: short stacking energy: -154.737 Base-Backbone interact. energy: 1.432 local terms energy: -163.949206 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: -126.000 (S_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: 351 Temperature: 1.250000 Total energy: -677.682295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.682295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.682295 (E_RNA) where: Base-Base interactions energy: -389.722 where: short stacking energy: -152.228 Base-Backbone interact. energy: 1.426 local terms energy: -163.385408 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -11.626 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -681.877239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.877239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.877239 (E_RNA) where: Base-Base interactions energy: -394.240 where: short stacking energy: -148.000 Base-Backbone interact. energy: 1.782 local terms energy: -163.420140 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -11.539 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -686.037581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.037581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.037581 (E_RNA) where: Base-Base interactions energy: -397.344 where: short stacking energy: -155.109 Base-Backbone interact. energy: 1.677 local terms energy: -164.370685 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -701.929108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.929108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.929108 (E_RNA) where: Base-Base interactions energy: -407.822 where: short stacking energy: -157.779 Base-Backbone interact. energy: 1.499 local terms energy: -169.606401 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: -126.000 (S_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: 352 Temperature: 0.950000 Total energy: -692.296133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.296133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.296133 (E_RNA) where: Base-Base interactions energy: -405.176 where: short stacking energy: -153.824 Base-Backbone interact. energy: 1.395 local terms energy: -162.515649 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -695.843010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.843010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.843010 (E_RNA) where: Base-Base interactions energy: -403.208 where: short stacking energy: -152.688 Base-Backbone interact. energy: 0.853 local terms energy: -167.487640 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -704.044224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.044224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.044224 (E_RNA) where: Base-Base interactions energy: -405.731 where: short stacking energy: -153.646 Base-Backbone interact. energy: 0.257 local terms energy: -172.570373 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: -126.000 (S_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: 352 Temperature: 1.100000 Total energy: -695.925074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.925074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.925074 (E_RNA) where: Base-Base interactions energy: -408.484 where: short stacking energy: -150.354 Base-Backbone interact. energy: 1.358 local terms energy: -162.799716 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -692.532553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.532553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.532553 (E_RNA) where: Base-Base interactions energy: -401.595 where: short stacking energy: -155.379 Base-Backbone interact. energy: 1.482 local terms energy: -166.419472 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: -126.000 (S_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: 352 Temperature: 1.200000 Total energy: -684.107481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.107481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.107481 (E_RNA) where: Base-Base interactions energy: -388.009 where: short stacking energy: -154.784 Base-Backbone interact. energy: 0.320 local terms energy: -170.418179 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -683.030438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.030438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.830438 (E_RNA) where: Base-Base interactions energy: -395.610 where: short stacking energy: -149.480 Base-Backbone interact. energy: 1.477 local terms energy: -164.697592 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -676.889562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.889562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.889562 (E_RNA) where: Base-Base interactions energy: -390.362 where: short stacking energy: -146.162 Base-Backbone interact. energy: 1.350 local terms energy: -161.877197 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: -126.000 (S_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: -679.312912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.312912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.312912 (E_RNA) where: Base-Base interactions energy: -387.226 where: short stacking energy: -150.620 Base-Backbone interact. energy: 1.478 local terms energy: -167.565324 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -698.173040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.173040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.173040 (E_RNA) where: Base-Base interactions energy: -400.687 where: short stacking energy: -154.520 Base-Backbone interact. energy: 1.432 local terms energy: -172.917293 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -695.381246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.381246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.381246 (E_RNA) where: Base-Base interactions energy: -403.429 where: short stacking energy: -154.674 Base-Backbone interact. energy: 1.929 local terms energy: -167.881403 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -695.523525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.523525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.523525 (E_RNA) where: Base-Base interactions energy: -401.355 where: short stacking energy: -156.178 Base-Backbone interact. energy: 1.208 local terms energy: -169.376227 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: -126.000 (S_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: 353 Temperature: 1.050000 Total energy: -692.678262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.678262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.678262 (E_RNA) where: Base-Base interactions energy: -398.657 where: short stacking energy: -156.422 Base-Backbone interact. energy: 1.467 local terms energy: -169.488396 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -691.203929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.203929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.203929 (E_RNA) where: Base-Base interactions energy: -403.373 where: short stacking energy: -156.101 Base-Backbone interact. energy: 1.414 local terms energy: -163.245336 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -684.209359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.209359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.209359 (E_RNA) where: Base-Base interactions energy: -395.685 where: short stacking energy: -157.908 Base-Backbone interact. energy: 1.305 local terms energy: -163.828551 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -682.655306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.655306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.655306 (E_RNA) where: Base-Base interactions energy: -393.155 where: short stacking energy: -148.741 Base-Backbone interact. energy: 1.442 local terms energy: -164.942029 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -680.869582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.869582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.869582 (E_RNA) where: Base-Base interactions energy: -393.519 where: short stacking energy: -151.223 Base-Backbone interact. energy: 1.422 local terms energy: -162.772194 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -690.258358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.258358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.258358 (E_RNA) where: Base-Base interactions energy: -401.958 where: short stacking energy: -156.951 Base-Backbone interact. energy: 1.443 local terms energy: -163.742803 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: -126.000 (S_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: -676.503912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.503912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.503912 (E_RNA) where: Base-Base interactions energy: -390.492 where: short stacking energy: -153.502 Base-Backbone interact. energy: 1.483 local terms energy: -161.495210 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -698.874783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.874783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.874783 (E_RNA) where: Base-Base interactions energy: -408.222 where: short stacking energy: -159.044 Base-Backbone interact. energy: 1.452 local terms energy: -166.105003 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -705.783761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.783761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.783761 (E_RNA) where: Base-Base interactions energy: -407.304 where: short stacking energy: -157.890 Base-Backbone interact. energy: -0.635 local terms energy: -171.844623 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: -126.000 (S_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: 354 Temperature: 1.000000 Total energy: -697.282443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.282443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.282443 (E_RNA) where: Base-Base interactions energy: -403.911 where: short stacking energy: -159.102 Base-Backbone interact. energy: 1.352 local terms energy: -168.723800 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: -126.000 (S_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: 354 Temperature: 1.050000 Total energy: -699.686736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.686736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.686736 (E_RNA) where: Base-Base interactions energy: -411.413 where: short stacking energy: -162.459 Base-Backbone interact. energy: 1.700 local terms energy: -163.973081 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -675.303114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.303114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.303114 (E_RNA) where: Base-Base interactions energy: -391.329 where: short stacking energy: -146.944 Base-Backbone interact. energy: 1.480 local terms energy: -159.453990 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -11.049 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: -126.000 (S_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: 354 Temperature: 1.150000 Total energy: -686.871986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.871986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.871986 (E_RNA) where: Base-Base interactions energy: -395.692 where: short stacking energy: -147.460 Base-Backbone interact. energy: 1.324 local terms energy: -166.504164 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -687.420321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.420321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.420321 (E_RNA) where: Base-Base interactions energy: -398.532 where: short stacking energy: -154.882 Base-Backbone interact. energy: 1.461 local terms energy: -164.349418 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -687.679585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.679585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.679585 (E_RNA) where: Base-Base interactions energy: -396.431 where: short stacking energy: -154.633 Base-Backbone interact. energy: 1.447 local terms energy: -166.695665 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -680.129317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.129317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.129317 (E_RNA) where: Base-Base interactions energy: -390.277 where: short stacking energy: -150.813 Base-Backbone interact. energy: 1.382 local terms energy: -165.234343 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -688.503479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.503479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.503479 (E_RNA) where: Base-Base interactions energy: -394.709 where: short stacking energy: -154.251 Base-Backbone interact. energy: 1.440 local terms energy: -169.234358 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -695.387139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.387139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.387139 (E_RNA) where: Base-Base interactions energy: -403.345 where: short stacking energy: -156.972 Base-Backbone interact. energy: 1.455 local terms energy: -167.496876 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: -126.000 (S_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: 355 Temperature: 0.950000 Total energy: -687.087547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.087547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.087547 (E_RNA) where: Base-Base interactions energy: -396.255 where: short stacking energy: -155.769 Base-Backbone interact. energy: 0.794 local terms energy: -165.626228 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -698.683840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.683840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.683840 (E_RNA) where: Base-Base interactions energy: -402.067 where: short stacking energy: -155.338 Base-Backbone interact. energy: 1.144 local terms energy: -171.761359 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: -126.000 (S_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: 355 Temperature: 1.050000 Total energy: -689.316976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.316976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.316976 (E_RNA) where: Base-Base interactions energy: -397.766 where: short stacking energy: -158.521 Base-Backbone interact. energy: 1.473 local terms energy: -167.024056 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -673.917403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.917403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.917403 (E_RNA) where: Base-Base interactions energy: -385.576 where: short stacking energy: -150.225 Base-Backbone interact. energy: 0.960 local terms energy: -163.301045 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -11.401 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: -126.000 (S_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: 355 Temperature: 1.150000 Total energy: -693.277304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.277304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.277304 (E_RNA) where: Base-Base interactions energy: -403.115 where: short stacking energy: -153.227 Base-Backbone interact. energy: 1.397 local terms energy: -165.559829 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: -126.000 (S_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: 355 Temperature: 1.200000 Total energy: -679.333913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.333913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.333913 (E_RNA) where: Base-Base interactions energy: -394.657 where: short stacking energy: -143.537 Base-Backbone interact. energy: 2.048 local terms energy: -160.724019 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -678.414003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.414003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.414003 (E_RNA) where: Base-Base interactions energy: -392.698 where: short stacking energy: -152.367 Base-Backbone interact. energy: 2.459 local terms energy: -162.175335 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -691.336280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.336280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.336280 (E_RNA) where: Base-Base interactions energy: -400.465 where: short stacking energy: -150.902 Base-Backbone interact. energy: -0.612 local terms energy: -164.260103 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -679.072235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.072235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.872235 (E_RNA) where: Base-Base interactions energy: -387.549 where: short stacking energy: -151.939 Base-Backbone interact. energy: -1.946 local terms energy: -165.376566 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -702.360861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.360861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.360861 (E_RNA) where: Base-Base interactions energy: -407.474 where: short stacking energy: -157.828 Base-Backbone interact. energy: 1.458 local terms energy: -170.344281 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: -126.000 (S_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: 356 Temperature: 0.950000 Total energy: -693.498813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.498813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.498813 (E_RNA) where: Base-Base interactions energy: -398.476 where: short stacking energy: -159.253 Base-Backbone interact. energy: 1.332 local terms energy: -170.355464 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -694.396178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.396178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.396178 (E_RNA) where: Base-Base interactions energy: -397.521 where: short stacking energy: -159.549 Base-Backbone interact. energy: 1.398 local terms energy: -172.273531 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -12.033 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -693.536267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.536267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.536267 (E_RNA) where: Base-Base interactions energy: -398.621 where: short stacking energy: -153.389 Base-Backbone interact. energy: 1.867 local terms energy: -170.781899 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: -126.000 (S_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: 356 Temperature: 1.100000 Total energy: -698.309198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.309198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.309198 (E_RNA) where: Base-Base interactions energy: -408.832 where: short stacking energy: -154.324 Base-Backbone interact. energy: 1.358 local terms energy: -164.835892 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -11.862 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -684.117963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.117963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.117963 (E_RNA) where: Base-Base interactions energy: -400.694 where: short stacking energy: -152.663 Base-Backbone interact. energy: 1.357 local terms energy: -158.781405 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -678.022427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.022427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.022427 (E_RNA) where: Base-Base interactions energy: -389.033 where: short stacking energy: -150.985 Base-Backbone interact. energy: 1.075 local terms energy: -164.063627 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: -126.000 (S_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: 356 Temperature: 1.250000 Total energy: -696.878087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.878087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.878087 (E_RNA) where: Base-Base interactions energy: -405.516 where: short stacking energy: -159.453 Base-Backbone interact. energy: 2.525 local terms energy: -167.887331 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -13.255 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -677.807291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.807291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.807291 (E_RNA) where: Base-Base interactions energy: -392.747 where: short stacking energy: -147.052 Base-Backbone interact. energy: 1.441 local terms energy: -160.501713 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -683.538269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.538269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.538269 (E_RNA) where: Base-Base interactions energy: -401.715 where: short stacking energy: -151.414 Base-Backbone interact. energy: 2.522 local terms energy: -158.345267 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -12.083 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -703.937815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.937815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.937815 (E_RNA) where: Base-Base interactions energy: -411.683 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.169 local terms energy: -166.085269 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: -126.000 (S_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: 357 Temperature: 0.950000 Total energy: -695.589329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.589329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.589329 (E_RNA) where: Base-Base interactions energy: -403.246 where: short stacking energy: -156.558 Base-Backbone interact. energy: 1.481 local terms energy: -167.824251 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: -126.000 (S_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: 357 Temperature: 1.000000 Total energy: -700.201584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.201584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.201584 (E_RNA) where: Base-Base interactions energy: -407.549 where: short stacking energy: -154.909 Base-Backbone interact. energy: 1.449 local terms energy: -168.102498 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: -126.000 (S_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: 357 Temperature: 1.050000 Total energy: -703.118166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.118166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.118166 (E_RNA) where: Base-Base interactions energy: -411.825 where: short stacking energy: -150.332 Base-Backbone interact. energy: 0.896 local terms energy: -166.188898 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -688.902858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.902858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.902858 (E_RNA) where: Base-Base interactions energy: -399.269 where: short stacking energy: -147.533 Base-Backbone interact. energy: 1.455 local terms energy: -165.089010 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -685.856543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.856543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.856543 (E_RNA) where: Base-Base interactions energy: -400.856 where: short stacking energy: -150.616 Base-Backbone interact. energy: 2.564 local terms energy: -161.564396 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: -126.000 (S_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: 357 Temperature: 1.200000 Total energy: -689.498994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.498994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.498994 (E_RNA) where: Base-Base interactions energy: -397.073 where: short stacking energy: -155.219 Base-Backbone interact. energy: 1.480 local terms energy: -167.905659 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -11.952 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: -126.000 (S_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: 357 Temperature: 1.250000 Total energy: -691.611774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.611774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.611774 (E_RNA) where: Base-Base interactions energy: -406.388 where: short stacking energy: -147.756 Base-Backbone interact. energy: 1.332 local terms energy: -160.555096 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -682.525215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.525215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.525215 (E_RNA) where: Base-Base interactions energy: -394.910 where: short stacking energy: -150.713 Base-Backbone interact. energy: 0.449 local terms energy: -162.063528 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -689.420153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.420153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.220153 (E_RNA) where: Base-Base interactions energy: -403.443 where: short stacking energy: -154.830 Base-Backbone interact. energy: 2.401 local terms energy: -164.177692 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -703.237707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.237707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.237707 (E_RNA) where: Base-Base interactions energy: -416.348 where: short stacking energy: -155.468 Base-Backbone interact. energy: 1.557 local terms energy: -162.445826 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: -126.000 (S_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: 358 Temperature: 0.950000 Total energy: -691.487947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.487947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.487947 (E_RNA) where: Base-Base interactions energy: -401.880 where: short stacking energy: -149.878 Base-Backbone interact. energy: 1.332 local terms energy: -164.939613 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -699.745626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.745626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.745626 (E_RNA) where: Base-Base interactions energy: -407.982 where: short stacking energy: -157.144 Base-Backbone interact. energy: 1.077 local terms energy: -166.841085 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -696.087446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.087446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.087446 (E_RNA) where: Base-Base interactions energy: -404.241 where: short stacking energy: -153.467 Base-Backbone interact. energy: 0.456 local terms energy: -166.301781 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: -126.000 (S_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: -680.575037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.575037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.575037 (E_RNA) where: Base-Base interactions energy: -396.788 where: short stacking energy: -152.001 Base-Backbone interact. energy: 1.472 local terms energy: -159.258855 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -11.764 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: -126.000 (S_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: 358 Temperature: 1.150000 Total energy: -677.820784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.820784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.820784 (E_RNA) where: Base-Base interactions energy: -393.437 where: short stacking energy: -147.817 Base-Backbone interact. energy: 1.393 local terms energy: -159.777372 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: -126.000 (S_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: 358 Temperature: 1.200000 Total energy: -702.311950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.311950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.311950 (E_RNA) where: Base-Base interactions energy: -412.981 where: short stacking energy: -148.834 Base-Backbone interact. energy: 1.014 local terms energy: -164.344807 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: -126.000 (S_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: 358 Temperature: 1.250000 Total energy: -685.884973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.884973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.684973 (E_RNA) where: Base-Base interactions energy: -391.870 where: short stacking energy: -152.193 Base-Backbone interact. energy: 0.965 local terms energy: -170.780234 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -682.197473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.197473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.197473 (E_RNA) where: Base-Base interactions energy: -392.253 where: short stacking energy: -152.683 Base-Backbone interact. energy: 1.461 local terms energy: -165.405489 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: -126.000 (S_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: 358 Temperature: 1.350000 Total energy: -673.972352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.972352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.972352 (E_RNA) where: Base-Base interactions energy: -392.934 where: short stacking energy: -152.194 Base-Backbone interact. energy: 1.888 local terms energy: -156.926430 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -704.298358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.298358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.298358 (E_RNA) where: Base-Base interactions energy: -413.109 where: short stacking energy: -158.177 Base-Backbone interact. energy: 0.386 local terms energy: -165.574937 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -695.222984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.222984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.222984 (E_RNA) where: Base-Base interactions energy: -401.315 where: short stacking energy: -161.486 Base-Backbone interact. energy: 1.189 local terms energy: -169.096882 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -692.685361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.685361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.685361 (E_RNA) where: Base-Base interactions energy: -397.413 where: short stacking energy: -158.516 Base-Backbone interact. energy: 1.425 local terms energy: -170.696929 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: -126.000 (S_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: -685.677923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.677923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.677923 (E_RNA) where: Base-Base interactions energy: -394.423 where: short stacking energy: -153.221 Base-Backbone interact. energy: 1.449 local terms energy: -166.703847 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -694.755770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.755770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.755770 (E_RNA) where: Base-Base interactions energy: -407.054 where: short stacking energy: -151.997 Base-Backbone interact. energy: 1.392 local terms energy: -163.093304 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: -126.000 (S_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: 359 Temperature: 1.150000 Total energy: -689.080524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.080524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.080524 (E_RNA) where: Base-Base interactions energy: -397.322 where: short stacking energy: -152.116 Base-Backbone interact. energy: 1.389 local terms energy: -167.147698 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: -126.000 (S_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: 359 Temperature: 1.200000 Total energy: -676.598938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.598938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.598938 (E_RNA) where: Base-Base interactions energy: -392.676 where: short stacking energy: -148.097 Base-Backbone interact. energy: 1.416 local terms energy: -159.338544 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -693.270066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.270066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.270066 (E_RNA) where: Base-Base interactions energy: -401.800 where: short stacking energy: -156.905 Base-Backbone interact. energy: 1.637 local terms energy: -167.107591 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: -126.000 (S_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: 359 Temperature: 1.300000 Total energy: -671.988091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.988091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.988091 (E_RNA) where: Base-Base interactions energy: -384.133 where: short stacking energy: -149.107 Base-Backbone interact. energy: 3.395 local terms energy: -165.249975 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: -126.000 (S_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: 359 Temperature: 1.350000 Total energy: -681.694544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.694544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.694544 (E_RNA) where: Base-Base interactions energy: -392.927 where: short stacking energy: -151.082 Base-Backbone interact. energy: 0.291 local terms energy: -163.058169 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -703.646913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.646913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.646913 (E_RNA) where: Base-Base interactions energy: -411.680 where: short stacking energy: -152.060 Base-Backbone interact. energy: 0.563 local terms energy: -166.530270 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: -126.000 (S_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: 360 Temperature: 0.950000 Total energy: -698.749999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.749999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.749999 (E_RNA) where: Base-Base interactions energy: -405.628 where: short stacking energy: -157.229 Base-Backbone interact. energy: 1.477 local terms energy: -168.599571 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: -126.000 (S_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: -690.682545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.682545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.682545 (E_RNA) where: Base-Base interactions energy: -396.056 where: short stacking energy: -150.684 Base-Backbone interact. energy: 1.101 local terms energy: -169.728267 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: -126.000 (S_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: 360 Temperature: 1.050000 Total energy: -690.834959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.834959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.834959 (E_RNA) where: Base-Base interactions energy: -402.779 where: short stacking energy: -155.142 Base-Backbone interact. energy: 1.372 local terms energy: -163.427649 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -689.901008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.901008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.901008 (E_RNA) where: Base-Base interactions energy: -400.687 where: short stacking energy: -148.101 Base-Backbone interact. energy: 1.409 local terms energy: -164.622656 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -687.634760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.634760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.634760 (E_RNA) where: Base-Base interactions energy: -394.394 where: short stacking energy: -153.724 Base-Backbone interact. energy: 3.228 local terms energy: -170.469058 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -686.784046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.784046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.784046 (E_RNA) where: Base-Base interactions energy: -398.557 where: short stacking energy: -156.930 Base-Backbone interact. energy: 1.426 local terms energy: -163.653212 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -11.747 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: -126.000 (S_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: 360 Temperature: 1.250000 Total energy: -687.606079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.606079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.606079 (E_RNA) where: Base-Base interactions energy: -396.126 where: short stacking energy: -155.119 Base-Backbone interact. energy: 1.445 local terms energy: -166.925657 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -688.510332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.510332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.510332 (E_RNA) where: Base-Base interactions energy: -395.820 where: short stacking energy: -149.976 Base-Backbone interact. energy: 1.424 local terms energy: -168.113627 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: -126.000 (S_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: 360 Temperature: 1.350000 Total energy: -681.084296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.084296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.084296 (E_RNA) where: Base-Base interactions energy: -396.586 where: short stacking energy: -157.161 Base-Backbone interact. energy: 1.588 local terms energy: -160.086392 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -704.441225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.441225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.441225 (E_RNA) where: Base-Base interactions energy: -413.307 where: short stacking energy: -150.747 Base-Backbone interact. energy: 0.637 local terms energy: -165.771904 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: -126.000 (S_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: 361 Temperature: 0.950000 Total energy: -703.507500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.507500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.507500 (E_RNA) where: Base-Base interactions energy: -411.951 where: short stacking energy: -156.806 Base-Backbone interact. energy: 1.397 local terms energy: -166.953424 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: -126.000 (S_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: -694.041369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.041369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.041369 (E_RNA) where: Base-Base interactions energy: -404.815 where: short stacking energy: -143.760 Base-Backbone interact. energy: 0.374 local terms energy: -163.600412 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -701.363878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.363878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.363878 (E_RNA) where: Base-Base interactions energy: -411.107 where: short stacking energy: -155.274 Base-Backbone interact. energy: 1.189 local terms energy: -165.445504 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -685.926295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.926295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.926295 (E_RNA) where: Base-Base interactions energy: -398.434 where: short stacking energy: -147.537 Base-Backbone interact. energy: 1.370 local terms energy: -162.862308 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -685.389926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.389926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.389926 (E_RNA) where: Base-Base interactions energy: -391.959 where: short stacking energy: -149.505 Base-Backbone interact. energy: 1.112 local terms energy: -168.542663 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -690.624538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.624538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.624538 (E_RNA) where: Base-Base interactions energy: -398.780 where: short stacking energy: -156.479 Base-Backbone interact. energy: 1.009 local terms energy: -166.853895 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -12.304 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -44.238 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -692.404376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.404376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.404376 (E_RNA) where: Base-Base interactions energy: -405.360 where: short stacking energy: -156.737 Base-Backbone interact. energy: 1.910 local terms energy: -162.954464 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: -126.000 (S_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: 361 Temperature: 1.300000 Total energy: -675.988597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.988597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.988597 (E_RNA) where: Base-Base interactions energy: -390.625 where: short stacking energy: -152.699 Base-Backbone interact. energy: 1.091 local terms energy: -160.454585 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: -126.000 (S_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: 361 Temperature: 1.350000 Total energy: -680.654252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.654252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.654252 (E_RNA) where: Base-Base interactions energy: -390.450 where: short stacking energy: -150.550 Base-Backbone interact. energy: 1.420 local terms energy: -165.624010 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -705.292322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.292322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.292322 (E_RNA) where: Base-Base interactions energy: -411.019 where: short stacking energy: -158.378 Base-Backbone interact. energy: 1.618 local terms energy: -169.890929 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -700.153263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.153263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.153263 (E_RNA) where: Base-Base interactions energy: -409.102 where: short stacking energy: -154.332 Base-Backbone interact. energy: 1.297 local terms energy: -166.348539 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -693.965071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.965071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.965071 (E_RNA) where: Base-Base interactions energy: -399.467 where: short stacking energy: -157.503 Base-Backbone interact. energy: 1.713 local terms energy: -170.210674 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: -126.000 (S_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: -688.796503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.796503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.796503 (E_RNA) where: Base-Base interactions energy: -396.020 where: short stacking energy: -153.583 Base-Backbone interact. energy: 1.448 local terms energy: -168.224440 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -695.612671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.612671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.612671 (E_RNA) where: Base-Base interactions energy: -399.383 where: short stacking energy: -157.710 Base-Backbone interact. energy: 1.461 local terms energy: -171.690156 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: -126.000 (S_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: 362 Temperature: 1.150000 Total energy: -681.606545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.606545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.606545 (E_RNA) where: Base-Base interactions energy: -399.556 where: short stacking energy: -149.564 Base-Backbone interact. energy: 1.448 local terms energy: -157.497852 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -680.217627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.217627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.217627 (E_RNA) where: Base-Base interactions energy: -394.806 where: short stacking energy: -152.020 Base-Backbone interact. energy: 1.434 local terms energy: -160.845888 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -691.188208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.188208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.188208 (E_RNA) where: Base-Base interactions energy: -399.576 where: short stacking energy: -157.838 Base-Backbone interact. energy: 1.366 local terms energy: -166.978939 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: -126.000 (S_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: 362 Temperature: 1.300000 Total energy: -675.187087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.187087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.187087 (E_RNA) where: Base-Base interactions energy: -389.810 where: short stacking energy: -153.020 Base-Backbone interact. energy: 1.458 local terms energy: -160.835016 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -11.083 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: -126.000 (S_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: 362 Temperature: 1.350000 Total energy: -671.309892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.309892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.309892 (E_RNA) where: Base-Base interactions energy: -386.879 where: short stacking energy: -142.925 Base-Backbone interact. energy: 1.311 local terms energy: -159.741324 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -700.277333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.277333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.277333 (E_RNA) where: Base-Base interactions energy: -406.817 where: short stacking energy: -157.824 Base-Backbone interact. energy: 0.586 local terms energy: -168.046116 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: -126.000 (S_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: 363 Temperature: 0.950000 Total energy: -698.453429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.453429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.453429 (E_RNA) where: Base-Base interactions energy: -409.749 where: short stacking energy: -151.969 Base-Backbone interact. energy: 1.257 local terms energy: -163.960947 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -699.403586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.403586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.403586 (E_RNA) where: Base-Base interactions energy: -405.288 where: short stacking energy: -158.584 Base-Backbone interact. energy: 1.437 local terms energy: -169.551937 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -702.929968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.929968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.929968 (E_RNA) where: Base-Base interactions energy: -408.657 where: short stacking energy: -158.113 Base-Backbone interact. energy: 1.180 local terms energy: -169.453522 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: -126.000 (S_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: -692.309516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.309516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.309516 (E_RNA) where: Base-Base interactions energy: -406.065 where: short stacking energy: -147.903 Base-Backbone interact. energy: 0.876 local terms energy: -161.120299 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -681.513136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.513136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.513136 (E_RNA) where: Base-Base interactions energy: -393.118 where: short stacking energy: -153.084 Base-Backbone interact. energy: 2.192 local terms energy: -164.587057 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: -126.000 (S_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: 363 Temperature: 1.200000 Total energy: -685.122712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.122712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.122712 (E_RNA) where: Base-Base interactions energy: -392.577 where: short stacking energy: -150.670 Base-Backbone interact. energy: 1.421 local terms energy: -167.966805 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: -126.000 (S_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: 363 Temperature: 1.250000 Total energy: -687.962356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.962356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.962356 (E_RNA) where: Base-Base interactions energy: -398.199 where: short stacking energy: -153.276 Base-Backbone interact. energy: 1.365 local terms energy: -165.128515 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -682.465186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.465186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.465186 (E_RNA) where: Base-Base interactions energy: -400.869 where: short stacking energy: -154.665 Base-Backbone interact. energy: 1.329 local terms energy: -156.924714 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: -126.000 (S_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: 363 Temperature: 1.350000 Total energy: -673.372475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.372475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.372475 (E_RNA) where: Base-Base interactions energy: -393.909 where: short stacking energy: -152.087 Base-Backbone interact. energy: 1.488 local terms energy: -154.951806 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -11.559 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: -126.000 (S_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: 364 Temperature: 0.900000 Total energy: -699.930147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.930147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.930147 (E_RNA) where: Base-Base interactions energy: -406.893 where: short stacking energy: -157.661 Base-Backbone interact. energy: 1.428 local terms energy: -168.465302 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: -126.000 (S_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: 364 Temperature: 0.950000 Total energy: -701.725135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.725135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.725135 (E_RNA) where: Base-Base interactions energy: -406.626 where: short stacking energy: -161.086 Base-Backbone interact. energy: 1.450 local terms energy: -170.549784 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -709.548452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.548452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.548452 (E_RNA) where: Base-Base interactions energy: -416.704 where: short stacking energy: -158.134 Base-Backbone interact. energy: 1.451 local terms energy: -168.295596 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: -126.000 (S_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: 364 Temperature: 1.050000 Total energy: -698.792161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.792161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.792161 (E_RNA) where: Base-Base interactions energy: -405.086 where: short stacking energy: -158.015 Base-Backbone interact. energy: 1.394 local terms energy: -169.100429 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: -126.000 (S_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: 364 Temperature: 1.100000 Total energy: -700.994923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.994923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.994923 (E_RNA) where: Base-Base interactions energy: -414.378 where: short stacking energy: -155.027 Base-Backbone interact. energy: 1.576 local terms energy: -162.193250 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -11.378 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -701.576944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.576944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.576944 (E_RNA) where: Base-Base interactions energy: -413.345 where: short stacking energy: -157.722 Base-Backbone interact. energy: 1.443 local terms energy: -163.674903 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: -126.000 (S_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: 364 Temperature: 1.200000 Total energy: -690.092638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.092638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.092638 (E_RNA) where: Base-Base interactions energy: -404.550 where: short stacking energy: -154.924 Base-Backbone interact. energy: 1.435 local terms energy: -160.978338 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: -126.000 (S_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: 364 Temperature: 1.250000 Total energy: -681.583192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.583192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.583192 (E_RNA) where: Base-Base interactions energy: -387.709 where: short stacking energy: -151.401 Base-Backbone interact. energy: 1.432 local terms energy: -169.306726 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: -126.000 (S_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: 364 Temperature: 1.300000 Total energy: -678.908596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.908596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.908596 (E_RNA) where: Base-Base interactions energy: -396.972 where: short stacking energy: -147.439 Base-Backbone interact. energy: 1.404 local terms energy: -157.340566 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -672.123165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.123165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.123165 (E_RNA) where: Base-Base interactions energy: -389.295 where: short stacking energy: -149.973 Base-Backbone interact. energy: 1.419 local terms energy: -158.247130 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: -126.000 (S_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: 365 Temperature: 0.900000 Total energy: -688.489942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.489942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.489942 (E_RNA) where: Base-Base interactions energy: -398.585 where: short stacking energy: -153.339 Base-Backbone interact. energy: 1.504 local terms energy: -165.408922 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: -126.000 (S_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: 365 Temperature: 0.950000 Total energy: -701.175410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.175410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.175410 (E_RNA) where: Base-Base interactions energy: -410.585 where: short stacking energy: -153.052 Base-Backbone interact. energy: 1.330 local terms energy: -165.920759 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -696.032230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.032230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.032230 (E_RNA) where: Base-Base interactions energy: -404.963 where: short stacking energy: -154.409 Base-Backbone interact. energy: 0.797 local terms energy: -165.865886 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: -126.000 (S_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: 365 Temperature: 1.050000 Total energy: -698.125693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.125693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.125693 (E_RNA) where: Base-Base interactions energy: -412.992 where: short stacking energy: -152.978 Base-Backbone interact. energy: 1.426 local terms energy: -160.559637 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: -126.000 (S_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: 365 Temperature: 1.100000 Total energy: -692.798869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.798869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.798869 (E_RNA) where: Base-Base interactions energy: -399.557 where: short stacking energy: -156.326 Base-Backbone interact. energy: 0.853 local terms energy: -168.094623 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -685.715141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.715141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.715141 (E_RNA) where: Base-Base interactions energy: -396.454 where: short stacking energy: -157.496 Base-Backbone interact. energy: 1.425 local terms energy: -164.686614 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -689.212390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.212390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.212390 (E_RNA) where: Base-Base interactions energy: -401.171 where: short stacking energy: -149.170 Base-Backbone interact. energy: 1.395 local terms energy: -163.435590 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -688.902240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.902240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.902240 (E_RNA) where: Base-Base interactions energy: -402.891 where: short stacking energy: -151.219 Base-Backbone interact. energy: 1.552 local terms energy: -161.563464 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: -126.000 (S_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: 365 Temperature: 1.300000 Total energy: -685.203884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.203884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.203884 (E_RNA) where: Base-Base interactions energy: -395.815 where: short stacking energy: -158.376 Base-Backbone interact. energy: 1.558 local terms energy: -164.946801 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -674.785329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.785329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.785329 (E_RNA) where: Base-Base interactions energy: -391.289 where: short stacking energy: -144.990 Base-Backbone interact. energy: 1.468 local terms energy: -158.963356 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -709.389169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.389169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.389169 (E_RNA) where: Base-Base interactions energy: -421.262 where: short stacking energy: -154.356 Base-Backbone interact. energy: 1.516 local terms energy: -163.642837 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: -126.000 (S_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: 366 Temperature: 0.950000 Total energy: -689.410786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.410786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.410786 (E_RNA) where: Base-Base interactions energy: -396.229 where: short stacking energy: -150.923 Base-Backbone interact. energy: 1.367 local terms energy: -168.549436 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: -126.000 (S_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: 366 Temperature: 1.000000 Total energy: -695.276539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.276539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.276539 (E_RNA) where: Base-Base interactions energy: -407.505 where: short stacking energy: -157.335 Base-Backbone interact. energy: 1.464 local terms energy: -163.235533 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -701.897290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.897290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.897290 (E_RNA) where: Base-Base interactions energy: -413.326 where: short stacking energy: -156.941 Base-Backbone interact. energy: 2.640 local terms energy: -165.211398 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -694.674227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.674227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.674227 (E_RNA) where: Base-Base interactions energy: -401.137 where: short stacking energy: -150.845 Base-Backbone interact. energy: 1.452 local terms energy: -168.989569 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -687.921418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.921418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.921418 (E_RNA) where: Base-Base interactions energy: -397.293 where: short stacking energy: -150.756 Base-Backbone interact. energy: 1.368 local terms energy: -165.996252 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -687.765929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.765929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.765929 (E_RNA) where: Base-Base interactions energy: -394.224 where: short stacking energy: -152.435 Base-Backbone interact. energy: 1.447 local terms energy: -168.988331 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -683.242984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.242984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.242984 (E_RNA) where: Base-Base interactions energy: -395.312 where: short stacking energy: -154.731 Base-Backbone interact. energy: 1.859 local terms energy: -163.789531 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -675.939668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.939668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.739668 (E_RNA) where: Base-Base interactions energy: -394.401 where: short stacking energy: -154.196 Base-Backbone interact. energy: 4.059 local terms energy: -161.398416 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -680.474301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.474301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.474301 (E_RNA) where: Base-Base interactions energy: -389.186 where: short stacking energy: -155.740 Base-Backbone interact. energy: 1.383 local terms energy: -166.670793 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -709.769443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.769443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.769443 (E_RNA) where: Base-Base interactions energy: -421.144 where: short stacking energy: -153.706 Base-Backbone interact. energy: 1.312 local terms energy: -163.938129 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: -126.000 (S_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: 367 Temperature: 0.950000 Total energy: -699.223393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.223393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.223393 (E_RNA) where: Base-Base interactions energy: -403.510 where: short stacking energy: -160.417 Base-Backbone interact. energy: 1.225 local terms energy: -170.938851 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: -126.000 (S_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: 367 Temperature: 1.000000 Total energy: -693.577166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.577166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.577166 (E_RNA) where: Base-Base interactions energy: -402.439 where: short stacking energy: -146.413 Base-Backbone interact. energy: 1.459 local terms energy: -166.596713 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -690.025731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.025731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.025731 (E_RNA) where: Base-Base interactions energy: -399.996 where: short stacking energy: -156.683 Base-Backbone interact. energy: 0.943 local terms energy: -164.973050 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -43.793 Dist. restrs. and SS energy: -126.000 (S_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: 367 Temperature: 1.100000 Total energy: -698.103976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.103976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.103976 (E_RNA) where: Base-Base interactions energy: -405.158 where: short stacking energy: -162.573 Base-Backbone interact. energy: 1.398 local terms energy: -168.344104 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -696.748138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.748138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.748138 (E_RNA) where: Base-Base interactions energy: -401.273 where: short stacking energy: -155.461 Base-Backbone interact. energy: 1.375 local terms energy: -170.849911 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -686.275869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.275869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.275869 (E_RNA) where: Base-Base interactions energy: -392.923 where: short stacking energy: -158.671 Base-Backbone interact. energy: 1.478 local terms energy: -168.830463 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -679.475774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.475774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.475774 (E_RNA) where: Base-Base interactions energy: -388.468 where: short stacking energy: -142.646 Base-Backbone interact. energy: 1.394 local terms energy: -166.401501 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -681.266224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.266224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.266224 (E_RNA) where: Base-Base interactions energy: -395.259 where: short stacking energy: -148.269 Base-Backbone interact. energy: 1.416 local terms energy: -161.423280 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: -126.000 (S_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: 367 Temperature: 1.350000 Total energy: -674.710609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.710609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.710609 (E_RNA) where: Base-Base interactions energy: -389.550 where: short stacking energy: -147.730 Base-Backbone interact. energy: 1.417 local terms energy: -160.578068 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -708.835116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.835116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.835116 (E_RNA) where: Base-Base interactions energy: -419.139 where: short stacking energy: -156.898 Base-Backbone interact. energy: 1.948 local terms energy: -165.644250 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: -126.000 (S_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: 368 Temperature: 0.950000 Total energy: -698.429704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.429704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.429704 (E_RNA) where: Base-Base interactions energy: -406.623 where: short stacking energy: -160.965 Base-Backbone interact. energy: 1.422 local terms energy: -167.228564 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -698.469726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.469726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.469726 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -151.469 Base-Backbone interact. energy: 1.190 local terms energy: -167.499912 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: -126.000 (S_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: 368 Temperature: 1.050000 Total energy: -684.537496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.537496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.537496 (E_RNA) where: Base-Base interactions energy: -396.097 where: short stacking energy: -150.748 Base-Backbone interact. energy: 1.961 local terms energy: -164.400872 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -690.804041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.804041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.604041 (E_RNA) where: Base-Base interactions energy: -409.355 where: short stacking energy: -145.000 Base-Backbone interact. energy: 1.546 local terms energy: -158.795039 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -11.775 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -697.113035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.113035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.113035 (E_RNA) where: Base-Base interactions energy: -405.485 where: short stacking energy: -158.753 Base-Backbone interact. energy: 1.443 local terms energy: -167.070734 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -680.872313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.872313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.872313 (E_RNA) where: Base-Base interactions energy: -390.671 where: short stacking energy: -145.359 Base-Backbone interact. energy: 4.066 local terms energy: -168.266795 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -677.475354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.475354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.275354 (E_RNA) where: Base-Base interactions energy: -393.172 where: short stacking energy: -147.996 Base-Backbone interact. energy: 0.495 local terms energy: -160.598473 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -677.651184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.651184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.651184 (E_RNA) where: Base-Base interactions energy: -386.917 where: short stacking energy: -146.539 Base-Backbone interact. energy: 1.411 local terms energy: -166.145222 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: -126.000 (S_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: 368 Temperature: 1.350000 Total energy: -688.534297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.534297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.534297 (E_RNA) where: Base-Base interactions energy: -393.825 where: short stacking energy: -152.968 Base-Backbone interact. energy: 1.444 local terms energy: -170.152692 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -700.259194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.259194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.259194 (E_RNA) where: Base-Base interactions energy: -414.467 where: short stacking energy: -152.614 Base-Backbone interact. energy: 1.940 local terms energy: -161.733046 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: -126.000 (S_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: 369 Temperature: 0.950000 Total energy: -696.026054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.026054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.026054 (E_RNA) where: Base-Base interactions energy: -412.094 where: short stacking energy: -153.549 Base-Backbone interact. energy: 1.464 local terms energy: -159.396404 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -10.937 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: -126.000 (S_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: 369 Temperature: 1.000000 Total energy: -701.107788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.107788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.107788 (E_RNA) where: Base-Base interactions energy: -406.543 where: short stacking energy: -158.565 Base-Backbone interact. energy: 1.436 local terms energy: -170.000989 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -681.189242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.189242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.189242 (E_RNA) where: Base-Base interactions energy: -398.548 where: short stacking energy: -143.356 Base-Backbone interact. energy: 1.494 local terms energy: -158.135166 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: -126.000 (S_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: -684.386855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.386855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.386855 (E_RNA) where: Base-Base interactions energy: -391.253 where: short stacking energy: -152.304 Base-Backbone interact. energy: 1.416 local terms energy: -168.549510 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: -126.000 (S_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: 369 Temperature: 1.150000 Total energy: -680.740114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.740114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.740114 (E_RNA) where: Base-Base interactions energy: -391.367 where: short stacking energy: -147.617 Base-Backbone interact. energy: 1.363 local terms energy: -164.735237 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -681.140257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.140257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.140257 (E_RNA) where: Base-Base interactions energy: -394.825 where: short stacking energy: -145.414 Base-Backbone interact. energy: 1.379 local terms energy: -161.694002 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: -126.000 (S_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: 369 Temperature: 1.250000 Total energy: -678.379759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.379759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.379759 (E_RNA) where: Base-Base interactions energy: -393.151 where: short stacking energy: -145.397 Base-Backbone interact. energy: 0.548 local terms energy: -159.776053 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -681.395242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.395242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.395242 (E_RNA) where: Base-Base interactions energy: -394.044 where: short stacking energy: -157.591 Base-Backbone interact. energy: 1.477 local terms energy: -162.828182 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: -126.000 (S_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: 369 Temperature: 1.350000 Total energy: -687.403715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.403715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.403715 (E_RNA) where: Base-Base interactions energy: -394.912 where: short stacking energy: -145.775 Base-Backbone interact. energy: 1.939 local terms energy: -168.430570 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -698.616914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.616914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.616914 (E_RNA) where: Base-Base interactions energy: -401.718 where: short stacking energy: -161.209 Base-Backbone interact. energy: 0.734 local terms energy: -171.632417 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: -126.000 (S_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: 370 Temperature: 0.950000 Total energy: -699.024017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.024017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.024017 (E_RNA) where: Base-Base interactions energy: -401.364 where: short stacking energy: -161.635 Base-Backbone interact. energy: 1.440 local terms energy: -173.099967 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -689.240480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.240480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.240480 (E_RNA) where: Base-Base interactions energy: -401.009 where: short stacking energy: -151.571 Base-Backbone interact. energy: 1.411 local terms energy: -163.643313 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: -126.000 (S_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: 370 Temperature: 1.050000 Total energy: -699.077787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.077787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.077787 (E_RNA) where: Base-Base interactions energy: -404.700 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.410 local terms energy: -167.967621 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: -126.000 (S_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: 370 Temperature: 1.100000 Total energy: -688.353461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.353461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.353461 (E_RNA) where: Base-Base interactions energy: -399.592 where: short stacking energy: -154.083 Base-Backbone interact. energy: 1.414 local terms energy: -164.175289 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -11.983 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -691.514237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.514237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.514237 (E_RNA) where: Base-Base interactions energy: -400.326 where: short stacking energy: -158.942 Base-Backbone interact. energy: 0.703 local terms energy: -165.891613 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: -126.000 (S_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: 370 Temperature: 1.200000 Total energy: -690.689097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.689097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.689097 (E_RNA) where: Base-Base interactions energy: -404.365 where: short stacking energy: -155.140 Base-Backbone interact. energy: 1.403 local terms energy: -161.727279 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -689.258732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.258732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.058732 (E_RNA) where: Base-Base interactions energy: -400.592 where: short stacking energy: -155.445 Base-Backbone interact. energy: 1.447 local terms energy: -165.913545 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -685.948259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.948259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.748259 (E_RNA) where: Base-Base interactions energy: -397.603 where: short stacking energy: -151.405 Base-Backbone interact. energy: 1.632 local terms energy: -165.777300 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -683.138967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.138967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.138967 (E_RNA) where: Base-Base interactions energy: -397.998 where: short stacking energy: -154.347 Base-Backbone interact. energy: 1.361 local terms energy: -160.501851 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -701.914763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.914763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.714763 (E_RNA) where: Base-Base interactions energy: -406.866 where: short stacking energy: -162.344 Base-Backbone interact. energy: 0.427 local terms energy: -171.276060 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -695.480850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.480850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.480850 (E_RNA) where: Base-Base interactions energy: -399.753 where: short stacking energy: -156.008 Base-Backbone interact. energy: 0.784 local terms energy: -170.512389 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -701.986119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.986119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.986119 (E_RNA) where: Base-Base interactions energy: -409.749 where: short stacking energy: -153.489 Base-Backbone interact. energy: 1.463 local terms energy: -167.700465 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: -126.000 (S_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: 371 Temperature: 1.050000 Total energy: -698.359913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.359913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.359913 (E_RNA) where: Base-Base interactions energy: -398.670 where: short stacking energy: -156.653 Base-Backbone interact. energy: -1.087 local terms energy: -172.602877 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: -126.000 (S_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: 371 Temperature: 1.100000 Total energy: -690.583312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.583312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.583312 (E_RNA) where: Base-Base interactions energy: -399.613 where: short stacking energy: -155.845 Base-Backbone interact. energy: 1.424 local terms energy: -166.394600 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -690.725277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.725277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.725277 (E_RNA) where: Base-Base interactions energy: -395.567 where: short stacking energy: -155.176 Base-Backbone interact. energy: 1.126 local terms energy: -170.283787 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: -126.000 (S_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: 371 Temperature: 1.200000 Total energy: -689.198668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.198668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.198668 (E_RNA) where: Base-Base interactions energy: -393.812 where: short stacking energy: -155.372 Base-Backbone interact. energy: 0.265 local terms energy: -169.651696 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -677.524932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.524932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.524932 (E_RNA) where: Base-Base interactions energy: -390.079 where: short stacking energy: -153.742 Base-Backbone interact. energy: 1.702 local terms energy: -163.148045 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: -126.000 (S_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: 371 Temperature: 1.300000 Total energy: -691.352950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.352950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.352950 (E_RNA) where: Base-Base interactions energy: -401.873 where: short stacking energy: -156.450 Base-Backbone interact. energy: 0.100 local terms energy: -163.580302 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -10.222 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: -126.000 (S_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: 371 Temperature: 1.350000 Total energy: -688.901306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.901306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.901306 (E_RNA) where: Base-Base interactions energy: -396.309 where: short stacking energy: -156.961 Base-Backbone interact. energy: 1.424 local terms energy: -168.016536 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -692.886710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.886710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.886710 (E_RNA) where: Base-Base interactions energy: -401.662 where: short stacking energy: -159.471 Base-Backbone interact. energy: 1.438 local terms energy: -166.662663 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -695.679829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.679829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.679829 (E_RNA) where: Base-Base interactions energy: -401.997 where: short stacking energy: -153.777 Base-Backbone interact. energy: 1.363 local terms energy: -169.045713 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -698.473121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.473121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.473121 (E_RNA) where: Base-Base interactions energy: -405.734 where: short stacking energy: -156.830 Base-Backbone interact. energy: 1.093 local terms energy: -167.833041 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -693.549480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.549480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.549480 (E_RNA) where: Base-Base interactions energy: -403.069 where: short stacking energy: -154.124 Base-Backbone interact. energy: 1.395 local terms energy: -165.876138 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: -126.000 (S_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: 372 Temperature: 1.100000 Total energy: -695.552037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.552037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.552037 (E_RNA) where: Base-Base interactions energy: -405.710 where: short stacking energy: -151.514 Base-Backbone interact. energy: 1.310 local terms energy: -165.152046 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -688.806087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.806087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.806087 (E_RNA) where: Base-Base interactions energy: -397.061 where: short stacking energy: -150.588 Base-Backbone interact. energy: -0.518 local terms energy: -165.226945 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -686.874785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.874785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.874785 (E_RNA) where: Base-Base interactions energy: -398.688 where: short stacking energy: -157.955 Base-Backbone interact. energy: 1.494 local terms energy: -163.680814 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: -126.000 (S_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: 372 Temperature: 1.250000 Total energy: -690.190248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.190248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.190248 (E_RNA) where: Base-Base interactions energy: -401.212 where: short stacking energy: -154.500 Base-Backbone interact. energy: 0.382 local terms energy: -163.360447 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -684.533547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.533547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.333547 (E_RNA) where: Base-Base interactions energy: -398.137 where: short stacking energy: -148.643 Base-Backbone interact. energy: 2.285 local terms energy: -164.481444 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -683.011630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.011630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.011630 (E_RNA) where: Base-Base interactions energy: -394.217 where: short stacking energy: -155.215 Base-Backbone interact. energy: 1.461 local terms energy: -164.255584 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -693.136661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.136661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.136661 (E_RNA) where: Base-Base interactions energy: -401.215 where: short stacking energy: -157.328 Base-Backbone interact. energy: 1.498 local terms energy: -167.420263 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -687.381216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.381216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.381216 (E_RNA) where: Base-Base interactions energy: -395.228 where: short stacking energy: -151.734 Base-Backbone interact. energy: 1.448 local terms energy: -167.601218 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -695.013897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.013897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.013897 (E_RNA) where: Base-Base interactions energy: -403.803 where: short stacking energy: -158.716 Base-Backbone interact. energy: 1.419 local terms energy: -166.629680 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: -126.000 (S_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: 373 Temperature: 1.050000 Total energy: -700.890064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.890064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.890064 (E_RNA) where: Base-Base interactions energy: -408.911 where: short stacking energy: -157.719 Base-Backbone interact. energy: 1.427 local terms energy: -167.405658 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -696.530214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.530214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.530214 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -155.926 Base-Backbone interact. energy: 1.250 local terms energy: -170.877399 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -698.218515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.218515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.218515 (E_RNA) where: Base-Base interactions energy: -407.360 where: short stacking energy: -158.610 Base-Backbone interact. energy: 1.438 local terms energy: -166.296205 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -686.792376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.792376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.792376 (E_RNA) where: Base-Base interactions energy: -395.871 where: short stacking energy: -155.589 Base-Backbone interact. energy: 2.363 local terms energy: -167.285037 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -689.662108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.662108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.662108 (E_RNA) where: Base-Base interactions energy: -396.493 where: short stacking energy: -158.081 Base-Backbone interact. energy: 0.858 local terms energy: -168.027287 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: -126.000 (S_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: 373 Temperature: 1.300000 Total energy: -684.132443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.132443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.132443 (E_RNA) where: Base-Base interactions energy: -395.032 where: short stacking energy: -149.028 Base-Backbone interact. energy: 1.289 local terms energy: -164.389432 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: -126.000 (S_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: -679.133123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.133123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.133123 (E_RNA) where: Base-Base interactions energy: -389.990 where: short stacking energy: -146.474 Base-Backbone interact. energy: 1.392 local terms energy: -164.535230 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -692.302803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.302803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.302803 (E_RNA) where: Base-Base interactions energy: -400.516 where: short stacking energy: -151.910 Base-Backbone interact. energy: 1.458 local terms energy: -167.244915 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -691.582751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.582751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.582751 (E_RNA) where: Base-Base interactions energy: -400.836 where: short stacking energy: -149.287 Base-Backbone interact. energy: 1.459 local terms energy: -166.205697 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: -126.000 (S_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: 374 Temperature: 1.000000 Total energy: -703.472450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.472450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.472450 (E_RNA) where: Base-Base interactions energy: -409.308 where: short stacking energy: -161.241 Base-Backbone interact. energy: 1.463 local terms energy: -169.627481 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -704.260388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.260388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.260388 (E_RNA) where: Base-Base interactions energy: -414.105 where: short stacking energy: -150.875 Base-Backbone interact. energy: 1.423 local terms energy: -165.578126 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: -126.000 (S_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: 374 Temperature: 1.100000 Total energy: -696.437309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.437309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.437309 (E_RNA) where: Base-Base interactions energy: -400.764 where: short stacking energy: -160.908 Base-Backbone interact. energy: 1.129 local terms energy: -170.801789 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -693.518358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.518358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.518358 (E_RNA) where: Base-Base interactions energy: -402.341 where: short stacking energy: -156.365 Base-Backbone interact. energy: 1.817 local terms energy: -166.994015 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -692.905253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.905253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.905253 (E_RNA) where: Base-Base interactions energy: -402.718 where: short stacking energy: -159.286 Base-Backbone interact. energy: 1.600 local terms energy: -165.787569 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -683.690353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.690353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.690353 (E_RNA) where: Base-Base interactions energy: -395.233 where: short stacking energy: -147.062 Base-Backbone interact. energy: 1.247 local terms energy: -163.704068 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -683.787331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.787331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.787331 (E_RNA) where: Base-Base interactions energy: -393.240 where: short stacking energy: -151.569 Base-Backbone interact. energy: 1.440 local terms energy: -165.986650 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: -126.000 (S_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: 374 Temperature: 1.350000 Total energy: -681.342455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.342455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.142455 (E_RNA) where: Base-Base interactions energy: -398.061 where: short stacking energy: -149.915 Base-Backbone interact. energy: 2.454 local terms energy: -161.535434 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -703.005620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.005620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.005620 (E_RNA) where: Base-Base interactions energy: -413.929 where: short stacking energy: -158.180 Base-Backbone interact. energy: 1.401 local terms energy: -164.477223 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: -126.000 (S_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: 375 Temperature: 0.950000 Total energy: -700.281898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.281898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.281898 (E_RNA) where: Base-Base interactions energy: -401.990 where: short stacking energy: -155.212 Base-Backbone interact. energy: 0.268 local terms energy: -172.559883 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -694.295742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.295742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.295742 (E_RNA) where: Base-Base interactions energy: -401.911 where: short stacking energy: -161.193 Base-Backbone interact. energy: 0.389 local terms energy: -166.773263 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -11.201 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: -126.000 (S_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: -701.236903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.236903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.236903 (E_RNA) where: Base-Base interactions energy: -415.692 where: short stacking energy: -153.556 Base-Backbone interact. energy: 1.650 local terms energy: -161.195098 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -699.459486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.459486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.459486 (E_RNA) where: Base-Base interactions energy: -406.670 where: short stacking energy: -148.561 Base-Backbone interact. energy: 1.416 local terms energy: -168.204813 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -686.582606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.582606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.582606 (E_RNA) where: Base-Base interactions energy: -392.666 where: short stacking energy: -151.777 Base-Backbone interact. energy: 1.455 local terms energy: -169.371640 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: -126.000 (S_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: -695.594206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.594206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.594206 (E_RNA) where: Base-Base interactions energy: -400.443 where: short stacking energy: -152.496 Base-Backbone interact. energy: 1.247 local terms energy: -170.398032 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -692.392769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.392769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.392769 (E_RNA) where: Base-Base interactions energy: -402.366 where: short stacking energy: -155.964 Base-Backbone interact. energy: 1.419 local terms energy: -165.446079 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -672.398167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.398167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.398167 (E_RNA) where: Base-Base interactions energy: -387.761 where: short stacking energy: -145.195 Base-Backbone interact. energy: 2.371 local terms energy: -161.008639 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: -126.000 (S_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: 375 Temperature: 1.350000 Total energy: -678.588170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.588170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.588170 (E_RNA) where: Base-Base interactions energy: -393.974 where: short stacking energy: -144.949 Base-Backbone interact. energy: 0.977 local terms energy: -159.592058 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: -126.000 (S_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: 376 Temperature: 0.900000 Total energy: -698.489602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.489602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.489602 (E_RNA) where: Base-Base interactions energy: -404.997 where: short stacking energy: -161.661 Base-Backbone interact. energy: 1.421 local terms energy: -168.913936 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -12.396 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -700.915001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.915001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.915001 (E_RNA) where: Base-Base interactions energy: -408.768 where: short stacking energy: -155.661 Base-Backbone interact. energy: 0.304 local terms energy: -166.451030 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -695.688952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.688952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.688952 (E_RNA) where: Base-Base interactions energy: -403.016 where: short stacking energy: -158.822 Base-Backbone interact. energy: -0.217 local terms energy: -166.456715 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: -126.000 (S_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: 376 Temperature: 1.050000 Total energy: -696.949928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.949928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.949928 (E_RNA) where: Base-Base interactions energy: -404.498 where: short stacking energy: -147.053 Base-Backbone interact. energy: 1.686 local terms energy: -168.137713 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -698.834595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.834595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.834595 (E_RNA) where: Base-Base interactions energy: -403.890 where: short stacking energy: -156.444 Base-Backbone interact. energy: 1.455 local terms energy: -170.399929 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: -126.000 (S_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: 376 Temperature: 1.150000 Total energy: -691.076105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.076105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.076105 (E_RNA) where: Base-Base interactions energy: -397.853 where: short stacking energy: -157.637 Base-Backbone interact. energy: 1.121 local terms energy: -168.344627 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -692.855075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.855075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.855075 (E_RNA) where: Base-Base interactions energy: -402.252 where: short stacking energy: -155.781 Base-Backbone interact. energy: 0.807 local terms energy: -165.409948 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: -126.000 (S_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: -687.678957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.678957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.678957 (E_RNA) where: Base-Base interactions energy: -397.770 where: short stacking energy: -151.974 Base-Backbone interact. energy: 1.519 local terms energy: -165.427789 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: -126.000 (S_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: 376 Temperature: 1.300000 Total energy: -683.332684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.332684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.332684 (E_RNA) where: Base-Base interactions energy: -395.597 where: short stacking energy: -150.211 Base-Backbone interact. energy: 1.599 local terms energy: -163.334511 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -674.177241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.177241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.177241 (E_RNA) where: Base-Base interactions energy: -389.608 where: short stacking energy: -148.237 Base-Backbone interact. energy: 1.406 local terms energy: -159.975292 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: -126.000 (S_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: 377 Temperature: 0.900000 Total energy: -698.484890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.484890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.484890 (E_RNA) where: Base-Base interactions energy: -402.645 where: short stacking energy: -161.904 Base-Backbone interact. energy: 1.403 local terms energy: -171.242987 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -692.220908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.220908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.220908 (E_RNA) where: Base-Base interactions energy: -397.056 where: short stacking energy: -156.018 Base-Backbone interact. energy: 0.840 local terms energy: -170.004939 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -700.428822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.428822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.428822 (E_RNA) where: Base-Base interactions energy: -409.538 where: short stacking energy: -156.426 Base-Backbone interact. energy: 1.041 local terms energy: -165.930964 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: -126.000 (S_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: 377 Temperature: 1.050000 Total energy: -701.081405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.081405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.081405 (E_RNA) where: Base-Base interactions energy: -407.672 where: short stacking energy: -157.542 Base-Backbone interact. energy: 1.076 local terms energy: -168.485192 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -687.492698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.492698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.492698 (E_RNA) where: Base-Base interactions energy: -394.108 where: short stacking energy: -152.718 Base-Backbone interact. energy: 1.278 local terms energy: -168.662805 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -685.727861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.727861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.727861 (E_RNA) where: Base-Base interactions energy: -397.380 where: short stacking energy: -155.066 Base-Backbone interact. energy: 1.681 local terms energy: -164.028310 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: -126.000 (S_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: 377 Temperature: 1.200000 Total energy: -688.494573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.494573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.494573 (E_RNA) where: Base-Base interactions energy: -400.343 where: short stacking energy: -155.623 Base-Backbone interact. energy: 1.453 local terms energy: -163.604781 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: -126.000 (S_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: 377 Temperature: 1.250000 Total energy: -688.274012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.274012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.274012 (E_RNA) where: Base-Base interactions energy: -398.155 where: short stacking energy: -154.292 Base-Backbone interact. energy: 1.436 local terms energy: -165.555064 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: -126.000 (S_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: -681.388683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.388683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.388683 (E_RNA) where: Base-Base interactions energy: -392.474 where: short stacking energy: -149.642 Base-Backbone interact. energy: 1.292 local terms energy: -164.206728 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -670.840946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.840946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.840946 (E_RNA) where: Base-Base interactions energy: -381.397 where: short stacking energy: -146.362 Base-Backbone interact. energy: 0.745 local terms energy: -164.189224 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -699.739684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.739684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.739684 (E_RNA) where: Base-Base interactions energy: -406.279 where: short stacking energy: -156.700 Base-Backbone interact. energy: 1.260 local terms energy: -168.720513 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -701.049214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.049214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.049214 (E_RNA) where: Base-Base interactions energy: -408.955 where: short stacking energy: -153.079 Base-Backbone interact. energy: 0.390 local terms energy: -166.484350 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: -126.000 (S_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: 378 Temperature: 1.000000 Total energy: -695.587862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.587862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.587862 (E_RNA) where: Base-Base interactions energy: -400.501 where: short stacking energy: -156.172 Base-Backbone interact. energy: 0.582 local terms energy: -169.668812 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -695.744031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.744031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.744031 (E_RNA) where: Base-Base interactions energy: -400.949 where: short stacking energy: -156.412 Base-Backbone interact. energy: 0.859 local terms energy: -169.653956 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: -126.000 (S_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: 378 Temperature: 1.100000 Total energy: -688.210747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.210747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.210747 (E_RNA) where: Base-Base interactions energy: -393.246 where: short stacking energy: -150.390 Base-Backbone interact. energy: 1.089 local terms energy: -170.053327 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -688.231594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.231594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.231594 (E_RNA) where: Base-Base interactions energy: -399.517 where: short stacking energy: -148.884 Base-Backbone interact. energy: 1.674 local terms energy: -164.388541 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: -126.000 (S_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: 378 Temperature: 1.200000 Total energy: -681.105993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.105993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.105993 (E_RNA) where: Base-Base interactions energy: -392.897 where: short stacking energy: -154.214 Base-Backbone interact. energy: 1.416 local terms energy: -163.625137 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: -126.000 (S_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: 378 Temperature: 1.250000 Total energy: -692.848917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.848917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.848917 (E_RNA) where: Base-Base interactions energy: -401.013 where: short stacking energy: -156.715 Base-Backbone interact. energy: 2.004 local terms energy: -167.839543 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -687.428926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.428926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.428926 (E_RNA) where: Base-Base interactions energy: -392.082 where: short stacking energy: -154.807 Base-Backbone interact. energy: -1.454 local terms energy: -167.893136 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: -126.000 (S_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: -688.643679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.643679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.643679 (E_RNA) where: Base-Base interactions energy: -396.265 where: short stacking energy: -154.928 Base-Backbone interact. energy: 1.421 local terms energy: -167.799427 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -694.676758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.676758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.676758 (E_RNA) where: Base-Base interactions energy: -401.910 where: short stacking energy: -156.884 Base-Backbone interact. energy: 1.468 local terms energy: -168.234819 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: -126.000 (S_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: 379 Temperature: 0.950000 Total energy: -695.818812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.818812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.818812 (E_RNA) where: Base-Base interactions energy: -403.366 where: short stacking energy: -153.333 Base-Backbone interact. energy: 1.056 local terms energy: -167.508955 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -696.648999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.648999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.648999 (E_RNA) where: Base-Base interactions energy: -403.883 where: short stacking energy: -156.978 Base-Backbone interact. energy: 1.451 local terms energy: -168.217915 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: -126.000 (S_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: 379 Temperature: 1.050000 Total energy: -693.601685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.601685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.601685 (E_RNA) where: Base-Base interactions energy: -401.665 where: short stacking energy: -151.651 Base-Backbone interact. energy: 0.742 local terms energy: -166.678476 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -694.739808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.739808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.739808 (E_RNA) where: Base-Base interactions energy: -403.772 where: short stacking energy: -155.191 Base-Backbone interact. energy: 1.448 local terms energy: -166.415064 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: -126.000 (S_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: 379 Temperature: 1.150000 Total energy: -693.851908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.851908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.851908 (E_RNA) where: Base-Base interactions energy: -401.879 where: short stacking energy: -146.138 Base-Backbone interact. energy: 0.871 local terms energy: -166.843280 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -678.594835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.594835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.594835 (E_RNA) where: Base-Base interactions energy: -394.994 where: short stacking energy: -142.826 Base-Backbone interact. energy: 2.208 local terms energy: -159.808710 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -681.996887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.996887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.996887 (E_RNA) where: Base-Base interactions energy: -395.441 where: short stacking energy: -148.978 Base-Backbone interact. energy: 1.477 local terms energy: -162.032844 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -686.140201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.140201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.140201 (E_RNA) where: Base-Base interactions energy: -389.045 where: short stacking energy: -150.961 Base-Backbone interact. energy: 1.417 local terms energy: -172.511513 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: -126.000 (S_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: -675.272353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.272353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.272353 (E_RNA) where: Base-Base interactions energy: -390.968 where: short stacking energy: -141.679 Base-Backbone interact. energy: 1.429 local terms energy: -159.733776 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -42.902 Dist. restrs. and SS energy: -126.000 (S_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: 380 Temperature: 0.900000 Total energy: -701.381663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.381663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.381663 (E_RNA) where: Base-Base interactions energy: -408.434 where: short stacking energy: -159.210 Base-Backbone interact. energy: 1.143 local terms energy: -168.090184 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: -126.000 (S_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: 380 Temperature: 0.950000 Total energy: -691.481479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.481479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.281479 (E_RNA) where: Base-Base interactions energy: -402.414 where: short stacking energy: -158.072 Base-Backbone interact. energy: 1.393 local terms energy: -166.260788 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -698.972872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.972872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.972872 (E_RNA) where: Base-Base interactions energy: -407.206 where: short stacking energy: -159.016 Base-Backbone interact. energy: 0.917 local terms energy: -166.683181 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: -126.000 (S_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: -704.538546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.538546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.538546 (E_RNA) where: Base-Base interactions energy: -409.845 where: short stacking energy: -148.313 Base-Backbone interact. energy: 0.894 local terms energy: -169.587307 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -691.273168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.273168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.273168 (E_RNA) where: Base-Base interactions energy: -399.798 where: short stacking energy: -148.086 Base-Backbone interact. energy: 1.450 local terms energy: -166.925353 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: -126.000 (S_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: 380 Temperature: 1.150000 Total energy: -686.325320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.325320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.125320 (E_RNA) where: Base-Base interactions energy: -397.028 where: short stacking energy: -152.606 Base-Backbone interact. energy: 1.383 local terms energy: -166.480069 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -685.050407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.050407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.050407 (E_RNA) where: Base-Base interactions energy: -394.075 where: short stacking energy: -149.831 Base-Backbone interact. energy: 1.448 local terms energy: -166.422960 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -690.699205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.699205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.699205 (E_RNA) where: Base-Base interactions energy: -398.973 where: short stacking energy: -157.015 Base-Backbone interact. energy: 1.754 local terms energy: -167.479821 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: -126.000 (S_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: 380 Temperature: 1.300000 Total energy: -679.575865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.575865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.575865 (E_RNA) where: Base-Base interactions energy: -395.019 where: short stacking energy: -148.115 Base-Backbone interact. energy: 1.569 local terms energy: -160.126005 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -682.881204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.881204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.881204 (E_RNA) where: Base-Base interactions energy: -389.163 where: short stacking energy: -152.166 Base-Backbone interact. energy: 1.442 local terms energy: -169.160192 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: -126.000 (S_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: 381 Temperature: 0.900000 Total energy: -699.757468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.757468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.757468 (E_RNA) where: Base-Base interactions energy: -408.786 where: short stacking energy: -155.491 Base-Backbone interact. energy: 0.585 local terms energy: -165.556437 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: -126.000 (S_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: 381 Temperature: 0.950000 Total energy: -695.994667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.994667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.994667 (E_RNA) where: Base-Base interactions energy: -401.982 where: short stacking energy: -160.676 Base-Backbone interact. energy: 1.928 local terms energy: -169.940578 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -699.060073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.060073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.060073 (E_RNA) where: Base-Base interactions energy: -411.002 where: short stacking energy: -158.597 Base-Backbone interact. energy: 1.446 local terms energy: -163.504106 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -11.534 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: -126.000 (S_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: 381 Temperature: 1.050000 Total energy: -695.681659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.681659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.681659 (E_RNA) where: Base-Base interactions energy: -411.022 where: short stacking energy: -152.981 Base-Backbone interact. energy: 1.309 local terms energy: -159.969213 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -10.598 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -686.360745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.360745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.360745 (E_RNA) where: Base-Base interactions energy: -392.609 where: short stacking energy: -154.142 Base-Backbone interact. energy: 1.455 local terms energy: -169.206637 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -686.925349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.925349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.925349 (E_RNA) where: Base-Base interactions energy: -396.119 where: short stacking energy: -155.804 Base-Backbone interact. energy: 1.710 local terms energy: -166.515827 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: -126.000 (S_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: 381 Temperature: 1.200000 Total energy: -666.330167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.330167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.330167 (E_RNA) where: Base-Base interactions energy: -377.924 where: short stacking energy: -146.141 Base-Backbone interact. energy: 0.811 local terms energy: -163.217666 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: -126.000 (S_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: 381 Temperature: 1.250000 Total energy: -679.137358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.137358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.137358 (E_RNA) where: Base-Base interactions energy: -393.390 where: short stacking energy: -148.220 Base-Backbone interact. energy: 1.301 local terms energy: -161.048367 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -682.460189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.460189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.460189 (E_RNA) where: Base-Base interactions energy: -396.609 where: short stacking energy: -154.390 Base-Backbone interact. energy: 1.471 local terms energy: -161.321445 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -11.175 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -687.487676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.487676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.487676 (E_RNA) where: Base-Base interactions energy: -392.526 where: short stacking energy: -155.056 Base-Backbone interact. energy: 1.399 local terms energy: -170.359980 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -704.054059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.054059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.054059 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -157.732 Base-Backbone interact. energy: 1.201 local terms energy: -167.398584 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: -126.000 (S_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: -697.406889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.406889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.406889 (E_RNA) where: Base-Base interactions energy: -401.412 where: short stacking energy: -159.186 Base-Backbone interact. energy: 1.310 local terms energy: -171.304781 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -697.849971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.849971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.849971 (E_RNA) where: Base-Base interactions energy: -403.146 where: short stacking energy: -157.616 Base-Backbone interact. energy: 0.165 local terms energy: -168.869149 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: -126.000 (S_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: 382 Temperature: 1.050000 Total energy: -690.393822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.393822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.393822 (E_RNA) where: Base-Base interactions energy: -394.723 where: short stacking energy: -157.366 Base-Backbone interact. energy: 1.498 local terms energy: -171.168514 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -689.955769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.955769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.955769 (E_RNA) where: Base-Base interactions energy: -404.199 where: short stacking energy: -153.328 Base-Backbone interact. energy: 1.377 local terms energy: -161.133827 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: -126.000 (S_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: 382 Temperature: 1.150000 Total energy: -695.623093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.623093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.623093 (E_RNA) where: Base-Base interactions energy: -402.131 where: short stacking energy: -158.122 Base-Backbone interact. energy: 0.726 local terms energy: -168.217576 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -11.850 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: -126.000 (S_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: 382 Temperature: 1.200000 Total energy: -687.862160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.862160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.862160 (E_RNA) where: Base-Base interactions energy: -401.688 where: short stacking energy: -156.721 Base-Backbone interact. energy: 1.270 local terms energy: -161.443788 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: -126.000 (S_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: 382 Temperature: 1.250000 Total energy: -674.343715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.343715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.343715 (E_RNA) where: Base-Base interactions energy: -387.479 where: short stacking energy: -149.368 Base-Backbone interact. energy: 1.550 local terms energy: -162.414385 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -683.970223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.970223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.770223 (E_RNA) where: Base-Base interactions energy: -397.089 where: short stacking energy: -152.060 Base-Backbone interact. energy: 1.435 local terms energy: -164.116228 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -7.458 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -684.693461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.693461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.693461 (E_RNA) where: Base-Base interactions energy: -403.187 where: short stacking energy: -157.866 Base-Backbone interact. energy: 1.374 local terms energy: -156.880763 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -11.567 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -696.346175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.346175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.346175 (E_RNA) where: Base-Base interactions energy: -401.271 where: short stacking energy: -155.184 Base-Backbone interact. energy: 1.184 local terms energy: -170.259411 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: -126.000 (S_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: 383 Temperature: 0.950000 Total energy: -690.742625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.742625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.742625 (E_RNA) where: Base-Base interactions energy: -397.953 where: short stacking energy: -151.219 Base-Backbone interact. energy: 1.317 local terms energy: -168.107478 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -685.799549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.799549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.799549 (E_RNA) where: Base-Base interactions energy: -399.216 where: short stacking energy: -145.580 Base-Backbone interact. energy: 1.419 local terms energy: -162.002620 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -687.086455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.086455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.086455 (E_RNA) where: Base-Base interactions energy: -394.131 where: short stacking energy: -149.284 Base-Backbone interact. energy: 0.468 local terms energy: -167.424008 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -694.224670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.224670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.224670 (E_RNA) where: Base-Base interactions energy: -401.009 where: short stacking energy: -158.314 Base-Backbone interact. energy: 0.411 local terms energy: -167.626349 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: -126.000 (S_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: 383 Temperature: 1.150000 Total energy: -698.683951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.683951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.683951 (E_RNA) where: Base-Base interactions energy: -408.047 where: short stacking energy: -160.105 Base-Backbone interact. energy: 2.929 local terms energy: -167.565002 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: -126.000 (S_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: 383 Temperature: 1.200000 Total energy: -681.985446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.985446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.985446 (E_RNA) where: Base-Base interactions energy: -394.441 where: short stacking energy: -153.984 Base-Backbone interact. energy: 1.967 local terms energy: -163.511985 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: -126.000 (S_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: 383 Temperature: 1.250000 Total energy: -680.756055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.756055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.756055 (E_RNA) where: Base-Base interactions energy: -392.073 where: short stacking energy: -148.729 Base-Backbone interact. energy: 1.404 local terms energy: -164.086230 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: -126.000 (S_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: 383 Temperature: 1.300000 Total energy: -672.709504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.709504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.709504 (E_RNA) where: Base-Base interactions energy: -386.403 where: short stacking energy: -152.516 Base-Backbone interact. energy: 1.348 local terms energy: -161.654289 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -11.729 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -672.924146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.924146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.924146 (E_RNA) where: Base-Base interactions energy: -395.709 where: short stacking energy: -144.545 Base-Backbone interact. energy: 3.186 local terms energy: -154.400893 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -692.663078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.663078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.663078 (E_RNA) where: Base-Base interactions energy: -404.772 where: short stacking energy: -152.336 Base-Backbone interact. energy: 1.797 local terms energy: -163.688341 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: -126.000 (S_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: 384 Temperature: 0.950000 Total energy: -687.967679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.967679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.967679 (E_RNA) where: Base-Base interactions energy: -394.711 where: short stacking energy: -150.818 Base-Backbone interact. energy: 1.405 local terms energy: -168.661438 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -694.150196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.150196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.150196 (E_RNA) where: Base-Base interactions energy: -398.034 where: short stacking energy: -153.054 Base-Backbone interact. energy: 1.448 local terms energy: -171.564855 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: -126.000 (S_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: 384 Temperature: 1.050000 Total energy: -694.053037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.053037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.053037 (E_RNA) where: Base-Base interactions energy: -399.079 where: short stacking energy: -157.505 Base-Backbone interact. energy: 0.546 local terms energy: -169.519327 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -699.068919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.068919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.068919 (E_RNA) where: Base-Base interactions energy: -405.834 where: short stacking energy: -158.349 Base-Backbone interact. energy: 1.441 local terms energy: -168.675920 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: -126.000 (S_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: 384 Temperature: 1.150000 Total energy: -683.928688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.928688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.728688 (E_RNA) where: Base-Base interactions energy: -403.951 where: short stacking energy: -154.167 Base-Backbone interact. energy: 1.466 local terms energy: -157.244252 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -677.799074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.799074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.799074 (E_RNA) where: Base-Base interactions energy: -390.460 where: short stacking energy: -146.374 Base-Backbone interact. energy: 2.342 local terms energy: -163.681291 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: -126.000 (S_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: 384 Temperature: 1.250000 Total energy: -688.347388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.347388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.347388 (E_RNA) where: Base-Base interactions energy: -393.669 where: short stacking energy: -154.177 Base-Backbone interact. energy: 0.274 local terms energy: -168.952632 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: -126.000 (S_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: 384 Temperature: 1.300000 Total energy: -683.599221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.599221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.599221 (E_RNA) where: Base-Base interactions energy: -389.656 where: short stacking energy: -154.799 Base-Backbone interact. energy: 1.419 local terms energy: -169.361292 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -683.514755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.514755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.514755 (E_RNA) where: Base-Base interactions energy: -391.082 where: short stacking energy: -146.707 Base-Backbone interact. energy: 1.363 local terms energy: -167.796020 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -702.225048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.225048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.225048 (E_RNA) where: Base-Base interactions energy: -411.883 where: short stacking energy: -157.659 Base-Backbone interact. energy: 4.764 local terms energy: -169.106201 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: -126.000 (S_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: -695.768181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.768181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.568181 (E_RNA) where: Base-Base interactions energy: -407.130 where: short stacking energy: -158.310 Base-Backbone interact. energy: 0.205 local terms energy: -164.643464 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -705.035029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.035029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.035029 (E_RNA) where: Base-Base interactions energy: -411.878 where: short stacking energy: -161.341 Base-Backbone interact. energy: 1.351 local terms energy: -168.507926 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -699.847709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.847709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.847709 (E_RNA) where: Base-Base interactions energy: -402.271 where: short stacking energy: -154.283 Base-Backbone interact. energy: 0.385 local terms energy: -171.961525 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -691.707437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.707437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.707437 (E_RNA) where: Base-Base interactions energy: -399.784 where: short stacking energy: -159.962 Base-Backbone interact. energy: 1.460 local terms energy: -167.382907 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -678.311371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.311371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.311371 (E_RNA) where: Base-Base interactions energy: -389.315 where: short stacking energy: -147.992 Base-Backbone interact. energy: 1.419 local terms energy: -164.415156 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: -126.000 (S_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: 385 Temperature: 1.200000 Total energy: -691.303533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.303533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.303533 (E_RNA) where: Base-Base interactions energy: -405.529 where: short stacking energy: -160.269 Base-Backbone interact. energy: 1.409 local terms energy: -161.183659 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -10.430 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: -126.000 (S_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: 385 Temperature: 1.250000 Total energy: -687.973037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.973037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.973037 (E_RNA) where: Base-Base interactions energy: -395.775 where: short stacking energy: -155.853 Base-Backbone interact. energy: 1.447 local terms energy: -167.644765 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: -126.000 (S_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: 385 Temperature: 1.300000 Total energy: -687.700562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.700562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.700562 (E_RNA) where: Base-Base interactions energy: -398.063 where: short stacking energy: -154.173 Base-Backbone interact. energy: 1.462 local terms energy: -165.099510 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -677.210571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.210571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.210571 (E_RNA) where: Base-Base interactions energy: -391.187 where: short stacking energy: -148.310 Base-Backbone interact. energy: 1.350 local terms energy: -161.373873 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: -126.000 (S_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: 386 Temperature: 0.900000 Total energy: -709.209388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.209388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.209388 (E_RNA) where: Base-Base interactions energy: -412.509 where: short stacking energy: -159.737 Base-Backbone interact. energy: 0.338 local terms energy: -171.038368 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: -126.000 (S_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: 386 Temperature: 0.950000 Total energy: -694.710588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.710588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.710588 (E_RNA) where: Base-Base interactions energy: -405.160 where: short stacking energy: -154.630 Base-Backbone interact. energy: 1.401 local terms energy: -164.952359 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: -126.000 (S_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: 386 Temperature: 1.000000 Total energy: -697.663938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.663938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.663938 (E_RNA) where: Base-Base interactions energy: -405.570 where: short stacking energy: -153.259 Base-Backbone interact. energy: 0.376 local terms energy: -166.469720 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -698.143180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.143180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.143180 (E_RNA) where: Base-Base interactions energy: -405.986 where: short stacking energy: -155.242 Base-Backbone interact. energy: 0.421 local terms energy: -166.578451 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: -126.000 (S_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: 386 Temperature: 1.100000 Total energy: -688.575266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.575266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.375266 (E_RNA) where: Base-Base interactions energy: -402.311 where: short stacking energy: -151.011 Base-Backbone interact. energy: 1.408 local terms energy: -163.472534 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -686.333703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.333703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.333703 (E_RNA) where: Base-Base interactions energy: -397.958 where: short stacking energy: -152.298 Base-Backbone interact. energy: 1.192 local terms energy: -163.567804 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -10.100 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: -126.000 (S_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: 386 Temperature: 1.200000 Total energy: -676.597408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.597408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.597408 (E_RNA) where: Base-Base interactions energy: -395.934 where: short stacking energy: -148.528 Base-Backbone interact. energy: 1.160 local terms energy: -155.823114 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: -126.000 (S_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: 386 Temperature: 1.250000 Total energy: -686.633343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.633343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.433343 (E_RNA) where: Base-Base interactions energy: -404.438 where: short stacking energy: -148.657 Base-Backbone interact. energy: 1.442 local terms energy: -159.437603 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -681.587816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.587816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.587816 (E_RNA) where: Base-Base interactions energy: -395.510 where: short stacking energy: -146.888 Base-Backbone interact. energy: 0.961 local terms energy: -161.038352 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: -126.000 (S_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: 386 Temperature: 1.350000 Total energy: -671.516816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.516816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.116816 (E_RNA) where: Base-Base interactions energy: -387.630 where: short stacking energy: -146.172 Base-Backbone interact. energy: 1.439 local terms energy: -162.925982 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -701.946043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.946043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.946043 (E_RNA) where: Base-Base interactions energy: -411.346 where: short stacking energy: -151.161 Base-Backbone interact. energy: 1.409 local terms energy: -166.008516 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -699.661078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.661078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.661078 (E_RNA) where: Base-Base interactions energy: -408.459 where: short stacking energy: -151.411 Base-Backbone interact. energy: 1.315 local terms energy: -166.517533 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: -126.000 (S_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: 387 Temperature: 1.000000 Total energy: -690.952525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.952525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.952525 (E_RNA) where: Base-Base interactions energy: -403.765 where: short stacking energy: -148.737 Base-Backbone interact. energy: 1.406 local terms energy: -162.593654 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -694.001875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.001875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.001875 (E_RNA) where: Base-Base interactions energy: -397.354 where: short stacking energy: -152.163 Base-Backbone interact. energy: 1.895 local terms energy: -172.542397 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: -126.000 (S_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: 387 Temperature: 1.100000 Total energy: -682.700493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.700493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.700493 (E_RNA) where: Base-Base interactions energy: -392.888 where: short stacking energy: -148.005 Base-Backbone interact. energy: 1.450 local terms energy: -165.262053 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -691.482047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.482047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.482047 (E_RNA) where: Base-Base interactions energy: -403.220 where: short stacking energy: -154.353 Base-Backbone interact. energy: 2.433 local terms energy: -164.694312 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -699.581294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.581294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.581294 (E_RNA) where: Base-Base interactions energy: -413.062 where: short stacking energy: -151.899 Base-Backbone interact. energy: 1.341 local terms energy: -161.860815 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -676.062981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.062981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.062981 (E_RNA) where: Base-Base interactions energy: -383.564 where: short stacking energy: -142.471 Base-Backbone interact. energy: 1.422 local terms energy: -167.921202 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: -126.000 (S_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: 387 Temperature: 1.300000 Total energy: -689.597981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.597981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.597981 (E_RNA) where: Base-Base interactions energy: -400.247 where: short stacking energy: -150.544 Base-Backbone interact. energy: 2.155 local terms energy: -165.505883 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: -126.000 (S_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: 387 Temperature: 1.350000 Total energy: -694.402587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.402587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.402587 (E_RNA) where: Base-Base interactions energy: -400.412 where: short stacking energy: -155.999 Base-Backbone interact. energy: 1.413 local terms energy: -169.402987 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: -126.000 (S_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: 388 Temperature: 0.900000 Total energy: -697.455831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.455831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.455831 (E_RNA) where: Base-Base interactions energy: -402.719 where: short stacking energy: -155.079 Base-Backbone interact. energy: 1.397 local terms energy: -170.133927 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -701.333514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.333514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.333514 (E_RNA) where: Base-Base interactions energy: -406.583 where: short stacking energy: -153.198 Base-Backbone interact. energy: 1.438 local terms energy: -170.188931 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -696.357341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.357341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.357341 (E_RNA) where: Base-Base interactions energy: -402.030 where: short stacking energy: -156.671 Base-Backbone interact. energy: 1.437 local terms energy: -169.764900 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: -126.000 (S_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: 388 Temperature: 1.050000 Total energy: -685.613966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.613966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.613966 (E_RNA) where: Base-Base interactions energy: -397.913 where: short stacking energy: -158.975 Base-Backbone interact. energy: 1.408 local terms energy: -163.108935 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -683.925959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.925959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.925959 (E_RNA) where: Base-Base interactions energy: -390.565 where: short stacking energy: -152.528 Base-Backbone interact. energy: 1.414 local terms energy: -168.774962 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -679.809768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.809768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.809768 (E_RNA) where: Base-Base interactions energy: -398.860 where: short stacking energy: -146.751 Base-Backbone interact. energy: 2.534 local terms energy: -157.484482 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -684.544203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.544203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.544203 (E_RNA) where: Base-Base interactions energy: -401.356 where: short stacking energy: -155.602 Base-Backbone interact. energy: 1.387 local terms energy: -158.575199 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -677.545171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.545171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.545171 (E_RNA) where: Base-Base interactions energy: -388.453 where: short stacking energy: -152.475 Base-Backbone interact. energy: 0.263 local terms energy: -163.355134 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: -126.000 (S_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: 388 Temperature: 1.300000 Total energy: -683.014044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.014044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.014044 (E_RNA) where: Base-Base interactions energy: -402.918 where: short stacking energy: -149.471 Base-Backbone interact. energy: 1.389 local terms energy: -155.485311 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: -126.000 (S_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: -679.186570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.186570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.186570 (E_RNA) where: Base-Base interactions energy: -390.606 where: short stacking energy: -147.018 Base-Backbone interact. energy: 0.810 local terms energy: -163.389674 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: -126.000 (S_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: 389 Temperature: 0.900000 Total energy: -708.104691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.104691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.104691 (E_RNA) where: Base-Base interactions energy: -411.845 where: short stacking energy: -163.032 Base-Backbone interact. energy: 1.432 local terms energy: -171.691568 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -686.104922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.104922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.104922 (E_RNA) where: Base-Base interactions energy: -391.710 where: short stacking energy: -153.040 Base-Backbone interact. energy: 1.421 local terms energy: -169.815402 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: -126.000 (S_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: 389 Temperature: 1.000000 Total energy: -691.757583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.757583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.757583 (E_RNA) where: Base-Base interactions energy: -399.326 where: short stacking energy: -157.482 Base-Backbone interact. energy: 1.444 local terms energy: -167.875402 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -699.223496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.223496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.023496 (E_RNA) where: Base-Base interactions energy: -411.411 where: short stacking energy: -157.830 Base-Backbone interact. energy: 1.344 local terms energy: -164.957189 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -681.713478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.713478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.713478 (E_RNA) where: Base-Base interactions energy: -394.203 where: short stacking energy: -150.050 Base-Backbone interact. energy: 1.489 local terms energy: -162.999821 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -685.069408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.069408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.069408 (E_RNA) where: Base-Base interactions energy: -399.490 where: short stacking energy: -152.000 Base-Backbone interact. energy: 1.906 local terms energy: -161.485604 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -685.826721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.826721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.826721 (E_RNA) where: Base-Base interactions energy: -397.223 where: short stacking energy: -158.435 Base-Backbone interact. energy: 2.371 local terms energy: -164.974965 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -10.202 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -678.346894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.346894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.346894 (E_RNA) where: Base-Base interactions energy: -389.986 where: short stacking energy: -146.578 Base-Backbone interact. energy: 1.556 local terms energy: -163.916772 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: -126.000 (S_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: -676.529118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.529118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.529118 (E_RNA) where: Base-Base interactions energy: -387.748 where: short stacking energy: -147.214 Base-Backbone interact. energy: 1.088 local terms energy: -163.869088 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: -126.000 (S_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: -683.543643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.543643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.543643 (E_RNA) where: Base-Base interactions energy: -396.976 where: short stacking energy: -148.422 Base-Backbone interact. energy: 1.442 local terms energy: -162.009765 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: -126.000 (S_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: 390 Temperature: 0.900000 Total energy: -703.222054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.222054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.222054 (E_RNA) where: Base-Base interactions energy: -405.311 where: short stacking energy: -160.899 Base-Backbone interact. energy: 1.411 local terms energy: -173.322993 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -696.917235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.917235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.917235 (E_RNA) where: Base-Base interactions energy: -400.913 where: short stacking energy: -154.211 Base-Backbone interact. energy: 0.526 local terms energy: -170.530243 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -700.673661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.673661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.673661 (E_RNA) where: Base-Base interactions energy: -406.324 where: short stacking energy: -155.152 Base-Backbone interact. energy: 0.033 local terms energy: -168.382886 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -693.221243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.221243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.221243 (E_RNA) where: Base-Base interactions energy: -401.764 where: short stacking energy: -157.646 Base-Backbone interact. energy: 1.478 local terms energy: -166.935651 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -694.071834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.071834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.071834 (E_RNA) where: Base-Base interactions energy: -400.615 where: short stacking energy: -157.841 Base-Backbone interact. energy: 1.435 local terms energy: -168.891811 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -686.629221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.629221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.629221 (E_RNA) where: Base-Base interactions energy: -394.698 where: short stacking energy: -151.514 Base-Backbone interact. energy: 2.221 local terms energy: -168.152147 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -689.726824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.726824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.726824 (E_RNA) where: Base-Base interactions energy: -405.567 where: short stacking energy: -154.673 Base-Backbone interact. energy: 1.867 local terms energy: -160.026878 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -678.534790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.534790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.534790 (E_RNA) where: Base-Base interactions energy: -394.185 where: short stacking energy: -147.405 Base-Backbone interact. energy: 0.507 local terms energy: -158.856905 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -11.604 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -682.023767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.023767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.023767 (E_RNA) where: Base-Base interactions energy: -389.404 where: short stacking energy: -152.385 Base-Backbone interact. energy: 1.454 local terms energy: -168.073769 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -687.160067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.160067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.160067 (E_RNA) where: Base-Base interactions energy: -396.449 where: short stacking energy: -155.933 Base-Backbone interact. energy: 0.813 local terms energy: -165.524807 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -11.328 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: -126.000 (S_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: 391 Temperature: 0.900000 Total energy: -704.560654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.560654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.560654 (E_RNA) where: Base-Base interactions energy: -412.983 where: short stacking energy: -156.393 Base-Backbone interact. energy: 0.288 local terms energy: -165.865971 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: -126.000 (S_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: 391 Temperature: 0.950000 Total energy: -700.873524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.873524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.873524 (E_RNA) where: Base-Base interactions energy: -405.407 where: short stacking energy: -161.060 Base-Backbone interact. energy: 1.214 local terms energy: -170.680131 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -699.410684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.410684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.410684 (E_RNA) where: Base-Base interactions energy: -404.360 where: short stacking energy: -152.363 Base-Backbone interact. energy: 1.404 local terms energy: -170.454329 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -699.325851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.325851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.325851 (E_RNA) where: Base-Base interactions energy: -403.192 where: short stacking energy: -158.583 Base-Backbone interact. energy: 1.466 local terms energy: -171.599270 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -695.328075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.328075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.328075 (E_RNA) where: Base-Base interactions energy: -403.064 where: short stacking energy: -158.017 Base-Backbone interact. energy: 1.432 local terms energy: -167.695656 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: -126.000 (S_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: 391 Temperature: 1.150000 Total energy: -677.188243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.188243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.188243 (E_RNA) where: Base-Base interactions energy: -387.598 where: short stacking energy: -148.437 Base-Backbone interact. energy: 2.656 local terms energy: -166.245963 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -690.212309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.212309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.212309 (E_RNA) where: Base-Base interactions energy: -403.908 where: short stacking energy: -155.827 Base-Backbone interact. energy: 1.718 local terms energy: -162.021539 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -692.736730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.736730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.736730 (E_RNA) where: Base-Base interactions energy: -400.383 where: short stacking energy: -156.023 Base-Backbone interact. energy: 1.460 local terms energy: -167.814044 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -680.894912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.894912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.894912 (E_RNA) where: Base-Base interactions energy: -392.277 where: short stacking energy: -150.515 Base-Backbone interact. energy: 1.453 local terms energy: -164.071376 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -683.145553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.145553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.145553 (E_RNA) where: Base-Base interactions energy: -397.679 where: short stacking energy: -152.933 Base-Backbone interact. energy: 0.790 local terms energy: -160.257275 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -699.158897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.158897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.158897 (E_RNA) where: Base-Base interactions energy: -411.367 where: short stacking energy: -155.334 Base-Backbone interact. energy: 1.712 local terms energy: -163.503092 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: -126.000 (S_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: 392 Temperature: 0.950000 Total energy: -706.982287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.982287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.982287 (E_RNA) where: Base-Base interactions energy: -412.792 where: short stacking energy: -158.304 Base-Backbone interact. energy: 1.433 local terms energy: -169.623419 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -693.241992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.241992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.241992 (E_RNA) where: Base-Base interactions energy: -401.264 where: short stacking energy: -157.823 Base-Backbone interact. energy: 1.417 local terms energy: -167.395395 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -696.008059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.008059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.008059 (E_RNA) where: Base-Base interactions energy: -402.756 where: short stacking energy: -160.043 Base-Backbone interact. energy: 1.424 local terms energy: -168.676183 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: -126.000 (S_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: 392 Temperature: 1.100000 Total energy: -685.469174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.469174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.269174 (E_RNA) where: Base-Base interactions energy: -401.124 where: short stacking energy: -150.943 Base-Backbone interact. energy: 2.107 local terms energy: -162.252119 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -689.907617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.907617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.707617 (E_RNA) where: Base-Base interactions energy: -403.073 where: short stacking energy: -156.536 Base-Backbone interact. energy: 2.082 local terms energy: -164.717097 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -686.612567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.612567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.412567 (E_RNA) where: Base-Base interactions energy: -395.611 where: short stacking energy: -152.447 Base-Backbone interact. energy: 1.436 local terms energy: -168.237679 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -673.701593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.701593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.701593 (E_RNA) where: Base-Base interactions energy: -388.077 where: short stacking energy: -146.998 Base-Backbone interact. energy: 1.313 local terms energy: -160.937011 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -675.952460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.952460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.952460 (E_RNA) where: Base-Base interactions energy: -386.226 where: short stacking energy: -147.203 Base-Backbone interact. energy: 1.391 local terms energy: -165.117242 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -673.316160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.316160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.316160 (E_RNA) where: Base-Base interactions energy: -392.805 where: short stacking energy: -147.392 Base-Backbone interact. energy: 1.426 local terms energy: -155.937236 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -11.325 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -699.256476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.256476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.256476 (E_RNA) where: Base-Base interactions energy: -406.409 where: short stacking energy: -157.590 Base-Backbone interact. energy: 1.057 local terms energy: -167.904267 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: -126.000 (S_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: 393 Temperature: 0.950000 Total energy: -689.336972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.336972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.336972 (E_RNA) where: Base-Base interactions energy: -399.122 where: short stacking energy: -156.785 Base-Backbone interact. energy: 1.450 local terms energy: -165.665401 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: -126.000 (S_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: 393 Temperature: 1.000000 Total energy: -696.726580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.726580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.726580 (E_RNA) where: Base-Base interactions energy: -400.736 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.181 local terms energy: -169.810136 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -698.299761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.299761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.299761 (E_RNA) where: Base-Base interactions energy: -400.076 where: short stacking energy: -157.374 Base-Backbone interact. energy: 0.581 local terms energy: -172.804619 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: -126.000 (S_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: 393 Temperature: 1.100000 Total energy: -700.405430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.405430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.405430 (E_RNA) where: Base-Base interactions energy: -406.316 where: short stacking energy: -157.924 Base-Backbone interact. energy: 1.040 local terms energy: -169.130007 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -686.238652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.238652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.238652 (E_RNA) where: Base-Base interactions energy: -400.849 where: short stacking energy: -154.127 Base-Backbone interact. energy: 1.376 local terms energy: -160.764969 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -681.766729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.766729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.766729 (E_RNA) where: Base-Base interactions energy: -394.049 where: short stacking energy: -155.504 Base-Backbone interact. energy: 1.443 local terms energy: -163.161131 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: -126.000 (S_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: -692.336494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.336494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.336494 (E_RNA) where: Base-Base interactions energy: -400.342 where: short stacking energy: -157.556 Base-Backbone interact. energy: 1.457 local terms energy: -167.450820 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: -126.000 (S_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: 393 Temperature: 1.300000 Total energy: -673.043543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.043543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.043543 (E_RNA) where: Base-Base interactions energy: -389.217 where: short stacking energy: -152.420 Base-Backbone interact. energy: 1.218 local terms energy: -159.044788 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -10.485 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -674.434137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.434137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.434137 (E_RNA) where: Base-Base interactions energy: -392.351 where: short stacking energy: -146.079 Base-Backbone interact. energy: 1.310 local terms energy: -157.392472 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -10.776 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: -126.000 (S_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: 394 Temperature: 0.900000 Total energy: -690.063465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.063465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.063465 (E_RNA) where: Base-Base interactions energy: -398.623 where: short stacking energy: -153.619 Base-Backbone interact. energy: 1.450 local terms energy: -166.890615 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: -126.000 (S_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: -701.530877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.530877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.530877 (E_RNA) where: Base-Base interactions energy: -404.558 where: short stacking energy: -160.869 Base-Backbone interact. energy: 1.425 local terms energy: -172.397783 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -691.543299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.543299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.543299 (E_RNA) where: Base-Base interactions energy: -406.719 where: short stacking energy: -151.837 Base-Backbone interact. energy: 1.418 local terms energy: -160.241991 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: -126.000 (S_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: 394 Temperature: 1.050000 Total energy: -690.514680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.514680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.514680 (E_RNA) where: Base-Base interactions energy: -399.107 where: short stacking energy: -153.812 Base-Backbone interact. energy: 1.416 local terms energy: -166.823877 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -680.488197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.488197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.488197 (E_RNA) where: Base-Base interactions energy: -392.845 where: short stacking energy: -154.709 Base-Backbone interact. energy: 2.514 local terms energy: -164.157196 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: -126.000 (S_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: 394 Temperature: 1.150000 Total energy: -701.608342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.608342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.608342 (E_RNA) where: Base-Base interactions energy: -412.706 where: short stacking energy: -156.321 Base-Backbone interact. energy: 1.430 local terms energy: -164.331618 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: -126.000 (S_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: -688.577712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.577712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.577712 (E_RNA) where: Base-Base interactions energy: -402.270 where: short stacking energy: -153.471 Base-Backbone interact. energy: 0.784 local terms energy: -161.090869 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -681.530420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.530420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.330420 (E_RNA) where: Base-Base interactions energy: -393.457 where: short stacking energy: -154.193 Base-Backbone interact. energy: 1.351 local terms energy: -165.224191 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -676.104917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.104917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.104917 (E_RNA) where: Base-Base interactions energy: -390.962 where: short stacking energy: -143.599 Base-Backbone interact. energy: 1.319 local terms energy: -160.461864 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: -126.000 (S_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: 394 Temperature: 1.350000 Total energy: -674.745511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.745511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.745511 (E_RNA) where: Base-Base interactions energy: -394.040 where: short stacking energy: -148.876 Base-Backbone interact. energy: 1.452 local terms energy: -156.157592 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -43.610 Dist. restrs. and SS energy: -126.000 (S_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: 395 Temperature: 0.900000 Total energy: -696.838804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.838804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.838804 (E_RNA) where: Base-Base interactions energy: -407.258 where: short stacking energy: -157.091 Base-Backbone interact. energy: -0.346 local terms energy: -163.234864 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -697.916832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.916832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.916832 (E_RNA) where: Base-Base interactions energy: -405.812 where: short stacking energy: -152.451 Base-Backbone interact. energy: 1.452 local terms energy: -167.556535 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -698.469131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.469131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.469131 (E_RNA) where: Base-Base interactions energy: -405.761 where: short stacking energy: -158.781 Base-Backbone interact. energy: 1.413 local terms energy: -168.121055 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: -126.000 (S_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: 395 Temperature: 1.050000 Total energy: -690.409492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.409492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.409492 (E_RNA) where: Base-Base interactions energy: -399.252 where: short stacking energy: -149.817 Base-Backbone interact. energy: 1.316 local terms energy: -166.473718 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -699.351669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.351669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.351669 (E_RNA) where: Base-Base interactions energy: -405.335 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.183 local terms energy: -167.833375 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: -126.000 (S_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: 395 Temperature: 1.150000 Total energy: -694.929550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.929550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.929550 (E_RNA) where: Base-Base interactions energy: -404.500 where: short stacking energy: -150.684 Base-Backbone interact. energy: 1.553 local terms energy: -165.982496 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: -126.000 (S_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: -688.373988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.373988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.373988 (E_RNA) where: Base-Base interactions energy: -402.993 where: short stacking energy: -149.208 Base-Backbone interact. energy: 1.401 local terms energy: -160.782243 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: -126.000 (S_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: 395 Temperature: 1.250000 Total energy: -681.801765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.801765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.801765 (E_RNA) where: Base-Base interactions energy: -395.875 where: short stacking energy: -152.530 Base-Backbone interact. energy: 1.332 local terms energy: -161.258226 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -42.956 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -680.274720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.274720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.274720 (E_RNA) where: Base-Base interactions energy: -392.260 where: short stacking energy: -153.420 Base-Backbone interact. energy: 1.453 local terms energy: -163.467506 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: -126.000 (S_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: 395 Temperature: 1.350000 Total energy: -687.830700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.830700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.830700 (E_RNA) where: Base-Base interactions energy: -400.709 where: short stacking energy: -156.252 Base-Backbone interact. energy: 1.396 local terms energy: -162.517608 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -690.995999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.995999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.995999 (E_RNA) where: Base-Base interactions energy: -399.919 where: short stacking energy: -152.498 Base-Backbone interact. energy: 1.459 local terms energy: -166.535711 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: -126.000 (S_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: 396 Temperature: 0.950000 Total energy: -699.859791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.859791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.859791 (E_RNA) where: Base-Base interactions energy: -406.771 where: short stacking energy: -152.469 Base-Backbone interact. energy: 1.308 local terms energy: -168.397085 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: -126.000 (S_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: 396 Temperature: 1.000000 Total energy: -698.798132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.798132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.798132 (E_RNA) where: Base-Base interactions energy: -407.886 where: short stacking energy: -155.093 Base-Backbone interact. energy: 0.828 local terms energy: -165.740476 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -695.103632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.103632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.103632 (E_RNA) where: Base-Base interactions energy: -402.561 where: short stacking energy: -160.517 Base-Backbone interact. energy: 1.449 local terms energy: -167.991613 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: -126.000 (S_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: 396 Temperature: 1.100000 Total energy: -691.143940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.143940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.143940 (E_RNA) where: Base-Base interactions energy: -396.143 where: short stacking energy: -158.211 Base-Backbone interact. energy: 1.409 local terms energy: -170.409246 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -693.185156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.185156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.985156 (E_RNA) where: Base-Base interactions energy: -403.793 where: short stacking energy: -158.614 Base-Backbone interact. energy: 1.447 local terms energy: -166.639905 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -688.620741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.620741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.620741 (E_RNA) where: Base-Base interactions energy: -396.301 where: short stacking energy: -156.014 Base-Backbone interact. energy: 1.433 local terms energy: -167.752443 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: -126.000 (S_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: -686.843680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.843680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.843680 (E_RNA) where: Base-Base interactions energy: -391.352 where: short stacking energy: -153.104 Base-Backbone interact. energy: 0.481 local terms energy: -169.972306 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -685.336598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.336598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.336598 (E_RNA) where: Base-Base interactions energy: -395.321 where: short stacking energy: -156.548 Base-Backbone interact. energy: 0.389 local terms energy: -164.404952 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: -126.000 (S_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: 396 Temperature: 1.350000 Total energy: -676.483103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.483103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.083103 (E_RNA) where: Base-Base interactions energy: -390.272 where: short stacking energy: -147.823 Base-Backbone interact. energy: 1.446 local terms energy: -165.256624 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -701.651030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.651030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.651030 (E_RNA) where: Base-Base interactions energy: -408.925 where: short stacking energy: -162.433 Base-Backbone interact. energy: 1.431 local terms energy: -168.157377 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: -126.000 (S_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: 397 Temperature: 0.950000 Total energy: -698.568737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.568737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.568737 (E_RNA) where: Base-Base interactions energy: -409.412 where: short stacking energy: -151.523 Base-Backbone interact. energy: 1.420 local terms energy: -164.575913 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -696.105785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.105785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.105785 (E_RNA) where: Base-Base interactions energy: -402.195 where: short stacking energy: -157.106 Base-Backbone interact. energy: 1.096 local terms energy: -169.006730 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: -126.000 (S_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: 397 Temperature: 1.050000 Total energy: -690.788826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.788826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.788826 (E_RNA) where: Base-Base interactions energy: -398.529 where: short stacking energy: -153.396 Base-Backbone interact. energy: 1.479 local terms energy: -167.738916 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -675.071205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.071205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.071205 (E_RNA) where: Base-Base interactions energy: -381.400 where: short stacking energy: -148.058 Base-Backbone interact. energy: 1.464 local terms energy: -169.134577 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: -126.000 (S_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: 397 Temperature: 1.150000 Total energy: -699.922541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.922541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.922541 (E_RNA) where: Base-Base interactions energy: -412.026 where: short stacking energy: -151.021 Base-Backbone interact. energy: 1.465 local terms energy: -163.360800 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -681.298763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.298763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.298763 (E_RNA) where: Base-Base interactions energy: -393.934 where: short stacking energy: -145.261 Base-Backbone interact. energy: 0.212 local terms energy: -161.576380 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -671.977690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.977690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.977690 (E_RNA) where: Base-Base interactions energy: -390.220 where: short stacking energy: -151.432 Base-Backbone interact. energy: 1.546 local terms energy: -157.302913 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -11.523 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: -126.000 (S_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: -680.089811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.089811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.089811 (E_RNA) where: Base-Base interactions energy: -393.196 where: short stacking energy: -146.377 Base-Backbone interact. energy: 1.391 local terms energy: -162.285198 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: -126.000 (S_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: 397 Temperature: 1.350000 Total energy: -678.343815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.343815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.343815 (E_RNA) where: Base-Base interactions energy: -393.400 where: short stacking energy: -151.765 Base-Backbone interact. energy: 1.758 local terms energy: -160.702021 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -10.715 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -704.771572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.771572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.771572 (E_RNA) where: Base-Base interactions energy: -407.776 where: short stacking energy: -159.312 Base-Backbone interact. energy: 1.369 local terms energy: -172.364357 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: -126.000 (S_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: 398 Temperature: 0.950000 Total energy: -697.425658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.425658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.425658 (E_RNA) where: Base-Base interactions energy: -407.469 where: short stacking energy: -157.481 Base-Backbone interact. energy: 1.444 local terms energy: -165.400173 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -11.921 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -700.043956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.043956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.043956 (E_RNA) where: Base-Base interactions energy: -405.329 where: short stacking energy: -159.075 Base-Backbone interact. energy: 0.234 local terms energy: -168.949486 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -694.331101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.331101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.331101 (E_RNA) where: Base-Base interactions energy: -402.333 where: short stacking energy: -151.295 Base-Backbone interact. energy: 1.435 local terms energy: -167.432679 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: -126.000 (S_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: 398 Temperature: 1.100000 Total energy: -698.369491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.369491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.369491 (E_RNA) where: Base-Base interactions energy: -409.484 where: short stacking energy: -157.467 Base-Backbone interact. energy: 3.203 local terms energy: -166.088699 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -686.327296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.327296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.327296 (E_RNA) where: Base-Base interactions energy: -392.064 where: short stacking energy: -157.134 Base-Backbone interact. energy: 1.411 local terms energy: -169.673969 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -687.184777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.184777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.184777 (E_RNA) where: Base-Base interactions energy: -396.613 where: short stacking energy: -145.017 Base-Backbone interact. energy: 1.414 local terms energy: -165.985609 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -678.625612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.625612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.625612 (E_RNA) where: Base-Base interactions energy: -391.433 where: short stacking energy: -153.185 Base-Backbone interact. energy: 1.715 local terms energy: -162.907645 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: -126.000 (S_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: 398 Temperature: 1.300000 Total energy: -690.353867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.353867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.353867 (E_RNA) where: Base-Base interactions energy: -403.180 where: short stacking energy: -146.022 Base-Backbone interact. energy: 2.605 local terms energy: -163.778753 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -688.006320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.006320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.006320 (E_RNA) where: Base-Base interactions energy: -399.096 where: short stacking energy: -151.739 Base-Backbone interact. energy: 1.442 local terms energy: -164.352449 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -696.948211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.948211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.948211 (E_RNA) where: Base-Base interactions energy: -401.270 where: short stacking energy: -157.182 Base-Backbone interact. energy: 1.463 local terms energy: -171.141456 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -695.756630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.756630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.756630 (E_RNA) where: Base-Base interactions energy: -405.467 where: short stacking energy: -156.429 Base-Backbone interact. energy: 1.444 local terms energy: -165.732840 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: -126.000 (S_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: 399 Temperature: 1.000000 Total energy: -698.074261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.074261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.074261 (E_RNA) where: Base-Base interactions energy: -400.341 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.603 local terms energy: -171.130559 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: -126.000 (S_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: 399 Temperature: 1.050000 Total energy: -689.265813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.265813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.265813 (E_RNA) where: Base-Base interactions energy: -404.118 where: short stacking energy: -156.666 Base-Backbone interact. energy: 1.457 local terms energy: -160.604886 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: -126.000 (S_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: 399 Temperature: 1.100000 Total energy: -685.620678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.620678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.620678 (E_RNA) where: Base-Base interactions energy: -397.850 where: short stacking energy: -148.116 Base-Backbone interact. energy: 1.250 local terms energy: -163.020861 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -683.080091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.080091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.080091 (E_RNA) where: Base-Base interactions energy: -396.719 where: short stacking energy: -148.826 Base-Backbone interact. energy: 1.438 local terms energy: -161.798757 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -693.162677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.162677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.162677 (E_RNA) where: Base-Base interactions energy: -406.476 where: short stacking energy: -157.109 Base-Backbone interact. energy: 1.486 local terms energy: -162.172346 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: -126.000 (S_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: 399 Temperature: 1.250000 Total energy: -683.984890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.984890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.784890 (E_RNA) where: Base-Base interactions energy: -393.554 where: short stacking energy: -146.196 Base-Backbone interact. energy: 1.452 local terms energy: -167.682880 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -685.440442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.440442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.440442 (E_RNA) where: Base-Base interactions energy: -399.113 where: short stacking energy: -155.574 Base-Backbone interact. energy: 2.871 local terms energy: -163.197958 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -8.933 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -680.975591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.975591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.975591 (E_RNA) where: Base-Base interactions energy: -398.590 where: short stacking energy: -153.062 Base-Backbone interact. energy: 1.436 local terms energy: -157.822340 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -701.161946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.161946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.161946 (E_RNA) where: Base-Base interactions energy: -405.463 where: short stacking energy: -161.419 Base-Backbone interact. energy: -0.020 local terms energy: -169.678137 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -695.871503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.871503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.871503 (E_RNA) where: Base-Base interactions energy: -407.278 where: short stacking energy: -159.034 Base-Backbone interact. energy: 1.953 local terms energy: -164.546422 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: -126.000 (S_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: 400 Temperature: 1.000000 Total energy: -698.147135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.147135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.147135 (E_RNA) where: Base-Base interactions energy: -404.030 where: short stacking energy: -158.360 Base-Backbone interact. energy: -0.812 local terms energy: -167.305150 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: -126.000 (S_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: 400 Temperature: 1.050000 Total energy: -691.737438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.737438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.737438 (E_RNA) where: Base-Base interactions energy: -402.399 where: short stacking energy: -154.479 Base-Backbone interact. energy: 2.663 local terms energy: -166.001067 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -691.364239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.364239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.364239 (E_RNA) where: Base-Base interactions energy: -396.896 where: short stacking energy: -157.420 Base-Backbone interact. energy: 1.404 local terms energy: -169.871697 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -687.956669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.956669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.956669 (E_RNA) where: Base-Base interactions energy: -392.743 where: short stacking energy: -155.236 Base-Backbone interact. energy: 1.452 local terms energy: -170.666119 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -687.574147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.574147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.574147 (E_RNA) where: Base-Base interactions energy: -397.749 where: short stacking energy: -153.970 Base-Backbone interact. energy: 1.446 local terms energy: -165.270819 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: -126.000 (S_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: 400 Temperature: 1.250000 Total energy: -681.732934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.732934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.532934 (E_RNA) where: Base-Base interactions energy: -389.226 where: short stacking energy: -149.470 Base-Backbone interact. energy: 2.124 local terms energy: -170.431746 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -679.076796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.076796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.076796 (E_RNA) where: Base-Base interactions energy: -394.069 where: short stacking energy: -153.739 Base-Backbone interact. energy: 1.422 local terms energy: -160.429171 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -675.785882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.785882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.785882 (E_RNA) where: Base-Base interactions energy: -390.931 where: short stacking energy: -147.641 Base-Backbone interact. energy: 1.353 local terms energy: -160.207334 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -690.470765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.470765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.470765 (E_RNA) where: Base-Base interactions energy: -397.529 where: short stacking energy: -148.540 Base-Backbone interact. energy: 1.385 local terms energy: -168.326879 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: -126.000 (S_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: 401 Temperature: 0.950000 Total energy: -702.179528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.179528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.179528 (E_RNA) where: Base-Base interactions energy: -408.594 where: short stacking energy: -161.419 Base-Backbone interact. energy: 1.417 local terms energy: -169.002687 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -693.332466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.332466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.332466 (E_RNA) where: Base-Base interactions energy: -400.053 where: short stacking energy: -152.328 Base-Backbone interact. energy: 1.429 local terms energy: -168.707770 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -694.774206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.774206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.774206 (E_RNA) where: Base-Base interactions energy: -401.803 where: short stacking energy: -157.748 Base-Backbone interact. energy: 1.217 local terms energy: -168.187410 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: -126.000 (S_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: 401 Temperature: 1.100000 Total energy: -682.022332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.022332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.022332 (E_RNA) where: Base-Base interactions energy: -390.433 where: short stacking energy: -152.274 Base-Backbone interact. energy: 1.479 local terms energy: -167.068817 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: -126.000 (S_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: 401 Temperature: 1.150000 Total energy: -687.746441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.746441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.746441 (E_RNA) where: Base-Base interactions energy: -396.789 where: short stacking energy: -152.842 Base-Backbone interact. energy: 0.875 local terms energy: -165.832389 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -11.618 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -689.054526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.054526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.054526 (E_RNA) where: Base-Base interactions energy: -401.145 where: short stacking energy: -160.523 Base-Backbone interact. energy: 1.447 local terms energy: -163.356141 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: -126.000 (S_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: 401 Temperature: 1.250000 Total energy: -678.446863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.446863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.446863 (E_RNA) where: Base-Base interactions energy: -390.730 where: short stacking energy: -145.571 Base-Backbone interact. energy: 1.405 local terms energy: -163.122006 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: -126.000 (S_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: 401 Temperature: 1.300000 Total energy: -682.491961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.491961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.491961 (E_RNA) where: Base-Base interactions energy: -389.411 where: short stacking energy: -150.567 Base-Backbone interact. energy: 0.771 local terms energy: -167.851710 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -677.031047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.031047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.031047 (E_RNA) where: Base-Base interactions energy: -390.703 where: short stacking energy: -146.385 Base-Backbone interact. energy: 1.327 local terms energy: -161.655482 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: -126.000 (S_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: 402 Temperature: 0.900000 Total energy: -695.175090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.175090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.175090 (E_RNA) where: Base-Base interactions energy: -405.560 where: short stacking energy: -148.969 Base-Backbone interact. energy: 1.453 local terms energy: -165.067393 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -697.616533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.616533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.616533 (E_RNA) where: Base-Base interactions energy: -402.603 where: short stacking energy: -156.740 Base-Backbone interact. energy: 1.468 local terms energy: -170.481261 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -693.332422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.332422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.332422 (E_RNA) where: Base-Base interactions energy: -401.552 where: short stacking energy: -157.713 Base-Backbone interact. energy: 2.850 local terms energy: -168.629603 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: -126.000 (S_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: -689.380216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.380216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.380216 (E_RNA) where: Base-Base interactions energy: -397.202 where: short stacking energy: -157.084 Base-Backbone interact. energy: 1.450 local terms energy: -167.628885 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: -126.000 (S_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: 402 Temperature: 1.100000 Total energy: -695.793267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.793267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.793267 (E_RNA) where: Base-Base interactions energy: -404.001 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.045 local terms energy: -165.746970 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -683.056105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.056105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.856105 (E_RNA) where: Base-Base interactions energy: -392.481 where: short stacking energy: -158.251 Base-Backbone interact. energy: 1.490 local terms energy: -167.864846 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -685.444919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.444919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.244919 (E_RNA) where: Base-Base interactions energy: -398.596 where: short stacking energy: -149.124 Base-Backbone interact. energy: 1.679 local terms energy: -164.328264 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -677.701691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.701691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.301691 (E_RNA) where: Base-Base interactions energy: -393.745 where: short stacking energy: -152.707 Base-Backbone interact. energy: 1.454 local terms energy: -163.010735 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: -122.400 (S_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: 402 Temperature: 1.300000 Total energy: -695.232650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.232650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.232650 (E_RNA) where: Base-Base interactions energy: -405.161 where: short stacking energy: -162.803 Base-Backbone interact. energy: 1.528 local terms energy: -165.599760 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -684.861076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.861076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.861076 (E_RNA) where: Base-Base interactions energy: -396.375 where: short stacking energy: -155.992 Base-Backbone interact. energy: 1.449 local terms energy: -163.935681 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: -126.000 (S_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: 403 Temperature: 0.900000 Total energy: -703.416542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.416542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.416542 (E_RNA) where: Base-Base interactions energy: -412.224 where: short stacking energy: -163.968 Base-Backbone interact. energy: 1.395 local terms energy: -166.587091 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: -126.000 (S_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: -705.728936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.728936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.728936 (E_RNA) where: Base-Base interactions energy: -417.624 where: short stacking energy: -155.959 Base-Backbone interact. energy: 1.409 local terms energy: -163.514122 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -689.287546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.287546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.287546 (E_RNA) where: Base-Base interactions energy: -395.956 where: short stacking energy: -157.606 Base-Backbone interact. energy: 1.075 local terms energy: -168.406902 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: -126.000 (S_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: 403 Temperature: 1.050000 Total energy: -695.210888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.210888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.210888 (E_RNA) where: Base-Base interactions energy: -403.068 where: short stacking energy: -152.109 Base-Backbone interact. energy: 1.274 local terms energy: -167.416065 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: -126.000 (S_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: -685.246898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.246898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.246898 (E_RNA) where: Base-Base interactions energy: -394.602 where: short stacking energy: -151.221 Base-Backbone interact. energy: 3.320 local terms energy: -167.964910 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -696.265167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.265167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.265167 (E_RNA) where: Base-Base interactions energy: -410.627 where: short stacking energy: -153.140 Base-Backbone interact. energy: 1.235 local terms energy: -160.873481 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -12.007 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: -126.000 (S_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: 403 Temperature: 1.200000 Total energy: -684.042953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.042953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.042953 (E_RNA) where: Base-Base interactions energy: -395.996 where: short stacking energy: -155.370 Base-Backbone interact. energy: 1.479 local terms energy: -163.525831 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -11.557 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -43.803 Dist. restrs. and SS energy: -126.000 (S_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: 403 Temperature: 1.250000 Total energy: -684.923835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.923835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.923835 (E_RNA) where: Base-Base interactions energy: -394.580 where: short stacking energy: -147.860 Base-Backbone interact. energy: 1.313 local terms energy: -165.656794 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: -126.000 (S_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: 403 Temperature: 1.300000 Total energy: -687.902756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.902756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.902756 (E_RNA) where: Base-Base interactions energy: -396.423 where: short stacking energy: -157.674 Base-Backbone interact. energy: 1.461 local terms energy: -166.940666 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -673.356572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.356572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.356572 (E_RNA) where: Base-Base interactions energy: -387.602 where: short stacking energy: -148.190 Base-Backbone interact. energy: 0.865 local terms energy: -160.619568 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -705.823421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.823421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.823421 (E_RNA) where: Base-Base interactions energy: -412.621 where: short stacking energy: -157.892 Base-Backbone interact. energy: 1.448 local terms energy: -168.649905 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: -126.000 (S_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: 404 Temperature: 0.950000 Total energy: -703.237807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.237807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.237807 (E_RNA) where: Base-Base interactions energy: -407.327 where: short stacking energy: -159.587 Base-Backbone interact. energy: 1.837 local terms energy: -171.747500 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -699.807942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.807942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.807942 (E_RNA) where: Base-Base interactions energy: -407.968 where: short stacking energy: -158.404 Base-Backbone interact. energy: 1.941 local terms energy: -167.781566 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: -126.000 (S_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: 404 Temperature: 1.050000 Total energy: -697.164881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.164881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.964881 (E_RNA) where: Base-Base interactions energy: -403.478 where: short stacking energy: -155.741 Base-Backbone interact. energy: 1.034 local terms energy: -170.521229 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -708.318969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.318969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.318969 (E_RNA) where: Base-Base interactions energy: -420.081 where: short stacking energy: -159.785 Base-Backbone interact. energy: 0.998 local terms energy: -163.235715 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -684.878433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.878433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.878433 (E_RNA) where: Base-Base interactions energy: -395.696 where: short stacking energy: -152.495 Base-Backbone interact. energy: 1.375 local terms energy: -164.557303 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: -126.000 (S_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: 404 Temperature: 1.200000 Total energy: -668.256449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.256449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.256449 (E_RNA) where: Base-Base interactions energy: -384.089 where: short stacking energy: -144.280 Base-Backbone interact. energy: 3.318 local terms energy: -161.484903 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: -126.000 (S_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: 404 Temperature: 1.250000 Total energy: -689.944972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.944972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.944972 (E_RNA) where: Base-Base interactions energy: -397.969 where: short stacking energy: -148.611 Base-Backbone interact. energy: 1.457 local terms energy: -167.433157 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -685.618611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.618611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.618611 (E_RNA) where: Base-Base interactions energy: -394.815 where: short stacking energy: -148.029 Base-Backbone interact. energy: 1.414 local terms energy: -166.218017 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: -126.000 (S_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: 404 Temperature: 1.350000 Total energy: -691.528432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.528432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.528432 (E_RNA) where: Base-Base interactions energy: -400.839 where: short stacking energy: -152.336 Base-Backbone interact. energy: 1.529 local terms energy: -166.218527 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -704.071458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.071458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.071458 (E_RNA) where: Base-Base interactions energy: -416.073 where: short stacking energy: -158.469 Base-Backbone interact. energy: 0.572 local terms energy: -162.570758 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -11.471 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -702.224568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.224568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.224568 (E_RNA) where: Base-Base interactions energy: -410.388 where: short stacking energy: -157.478 Base-Backbone interact. energy: 1.428 local terms energy: -167.265129 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: -126.000 (S_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: 405 Temperature: 1.000000 Total energy: -700.300328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.300328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.300328 (E_RNA) where: Base-Base interactions energy: -405.333 where: short stacking energy: -158.048 Base-Backbone interact. energy: 0.784 local terms energy: -169.751285 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: -126.000 (S_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: 405 Temperature: 1.050000 Total energy: -694.449102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.449102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.249102 (E_RNA) where: Base-Base interactions energy: -400.947 where: short stacking energy: -155.040 Base-Backbone interact. energy: 1.420 local terms energy: -170.722758 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -690.883589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.883589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.883589 (E_RNA) where: Base-Base interactions energy: -402.050 where: short stacking energy: -150.110 Base-Backbone interact. energy: 1.441 local terms energy: -164.274145 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -688.849313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.849313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.849313 (E_RNA) where: Base-Base interactions energy: -397.532 where: short stacking energy: -146.068 Base-Backbone interact. energy: 1.292 local terms energy: -166.608418 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: -126.000 (S_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: 405 Temperature: 1.200000 Total energy: -681.232961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.232961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.232961 (E_RNA) where: Base-Base interactions energy: -397.079 where: short stacking energy: -144.612 Base-Backbone interact. energy: 1.253 local terms energy: -159.407168 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -690.421274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.421274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.421274 (E_RNA) where: Base-Base interactions energy: -397.758 where: short stacking energy: -152.750 Base-Backbone interact. energy: 1.456 local terms energy: -168.119975 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -678.497720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.497720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.497720 (E_RNA) where: Base-Base interactions energy: -392.485 where: short stacking energy: -148.991 Base-Backbone interact. energy: 1.404 local terms energy: -161.416952 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: -126.000 (S_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: 405 Temperature: 1.350000 Total energy: -684.608246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.608246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.608246 (E_RNA) where: Base-Base interactions energy: -394.510 where: short stacking energy: -152.760 Base-Backbone interact. energy: 1.430 local terms energy: -165.528122 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -703.662117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.662117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.662117 (E_RNA) where: Base-Base interactions energy: -410.445 where: short stacking energy: -158.376 Base-Backbone interact. energy: 0.776 local terms energy: -167.993078 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -705.366309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.366309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.366309 (E_RNA) where: Base-Base interactions energy: -414.379 where: short stacking energy: -162.309 Base-Backbone interact. energy: 1.447 local terms energy: -166.434148 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: -126.000 (S_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: -704.197937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.197937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.197937 (E_RNA) where: Base-Base interactions energy: -407.971 where: short stacking energy: -162.883 Base-Backbone interact. energy: 1.422 local terms energy: -171.648838 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: -126.000 (S_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: 406 Temperature: 1.050000 Total energy: -693.934748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.934748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.934748 (E_RNA) where: Base-Base interactions energy: -405.826 where: short stacking energy: -157.433 Base-Backbone interact. energy: 0.336 local terms energy: -162.444668 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -694.122578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.122578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.122578 (E_RNA) where: Base-Base interactions energy: -399.555 where: short stacking energy: -157.487 Base-Backbone interact. energy: 1.543 local terms energy: -170.110011 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -689.229989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.229989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.229989 (E_RNA) where: Base-Base interactions energy: -399.980 where: short stacking energy: -160.807 Base-Backbone interact. energy: 1.315 local terms energy: -164.565492 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -688.155704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.155704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.155704 (E_RNA) where: Base-Base interactions energy: -396.561 where: short stacking energy: -153.289 Base-Backbone interact. energy: 1.355 local terms energy: -166.949561 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: -126.000 (S_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: 406 Temperature: 1.250000 Total energy: -689.815109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.815109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.815109 (E_RNA) where: Base-Base interactions energy: -398.547 where: short stacking energy: -153.906 Base-Backbone interact. energy: 1.460 local terms energy: -166.727705 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: -126.000 (S_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: 406 Temperature: 1.300000 Total energy: -680.503437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.503437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.503437 (E_RNA) where: Base-Base interactions energy: -388.566 where: short stacking energy: -147.335 Base-Backbone interact. energy: 1.376 local terms energy: -167.313383 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -673.692532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.692532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.692532 (E_RNA) where: Base-Base interactions energy: -389.010 where: short stacking energy: -149.674 Base-Backbone interact. energy: 1.404 local terms energy: -160.086215 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -703.587759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.587759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.587759 (E_RNA) where: Base-Base interactions energy: -407.828 where: short stacking energy: -158.464 Base-Backbone interact. energy: 0.949 local terms energy: -170.708436 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: -126.000 (S_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: 407 Temperature: 0.950000 Total energy: -699.398093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.398093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.198093 (E_RNA) where: Base-Base interactions energy: -404.767 where: short stacking energy: -152.440 Base-Backbone interact. energy: 0.729 local terms energy: -171.160115 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -692.059845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.059845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.059845 (E_RNA) where: Base-Base interactions energy: -397.414 where: short stacking energy: -157.978 Base-Backbone interact. energy: 1.444 local terms energy: -170.089755 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: -126.000 (S_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: 407 Temperature: 1.050000 Total energy: -695.986031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.986031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.986031 (E_RNA) where: Base-Base interactions energy: -407.489 where: short stacking energy: -158.009 Base-Backbone interact. energy: 2.306 local terms energy: -164.803030 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -684.070959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.070959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.070959 (E_RNA) where: Base-Base interactions energy: -398.002 where: short stacking energy: -151.672 Base-Backbone interact. energy: 1.413 local terms energy: -161.482080 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -689.890646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.890646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.890646 (E_RNA) where: Base-Base interactions energy: -395.287 where: short stacking energy: -154.554 Base-Backbone interact. energy: 1.385 local terms energy: -169.989238 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -678.848298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.848298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.848298 (E_RNA) where: Base-Base interactions energy: -388.285 where: short stacking energy: -151.129 Base-Backbone interact. energy: 1.431 local terms energy: -165.994539 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: -126.000 (S_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: 407 Temperature: 1.250000 Total energy: -693.570879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.570879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.570879 (E_RNA) where: Base-Base interactions energy: -404.805 where: short stacking energy: -155.882 Base-Backbone interact. energy: 0.868 local terms energy: -163.633147 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: -126.000 (S_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: 407 Temperature: 1.300000 Total energy: -689.075854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.075854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.075854 (E_RNA) where: Base-Base interactions energy: -398.888 where: short stacking energy: -157.107 Base-Backbone interact. energy: 1.423 local terms energy: -165.611117 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -674.691594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.691594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.691594 (E_RNA) where: Base-Base interactions energy: -390.142 where: short stacking energy: -148.120 Base-Backbone interact. energy: 1.707 local terms energy: -160.256690 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -9.981 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -705.721210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.721210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.721210 (E_RNA) where: Base-Base interactions energy: -413.058 where: short stacking energy: -156.218 Base-Backbone interact. energy: 1.186 local terms energy: -167.849162 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: -126.000 (S_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: 408 Temperature: 0.950000 Total energy: -696.982168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.982168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.982168 (E_RNA) where: Base-Base interactions energy: -403.510 where: short stacking energy: -154.575 Base-Backbone interact. energy: 1.065 local terms energy: -168.537384 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: -126.000 (S_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: 408 Temperature: 1.000000 Total energy: -689.848938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.848938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.848938 (E_RNA) where: Base-Base interactions energy: -398.008 where: short stacking energy: -150.386 Base-Backbone interact. energy: 1.439 local terms energy: -167.279524 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: -126.000 (S_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: 408 Temperature: 1.050000 Total energy: -695.374462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.374462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.374462 (E_RNA) where: Base-Base interactions energy: -406.909 where: short stacking energy: -157.587 Base-Backbone interact. energy: 1.436 local terms energy: -163.900931 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: -126.000 (S_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: 408 Temperature: 1.100000 Total energy: -696.517125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.517125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.517125 (E_RNA) where: Base-Base interactions energy: -409.446 where: short stacking energy: -148.739 Base-Backbone interact. energy: 1.370 local terms energy: -162.440724 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -683.516028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.516028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.516028 (E_RNA) where: Base-Base interactions energy: -396.767 where: short stacking energy: -148.674 Base-Backbone interact. energy: 1.191 local terms energy: -161.940568 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -689.855869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.855869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.855869 (E_RNA) where: Base-Base interactions energy: -394.321 where: short stacking energy: -151.210 Base-Backbone interact. energy: 1.450 local terms energy: -170.985489 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: -126.000 (S_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: 408 Temperature: 1.250000 Total energy: -685.076239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.076239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.076239 (E_RNA) where: Base-Base interactions energy: -395.133 where: short stacking energy: -152.770 Base-Backbone interact. energy: 1.531 local terms energy: -165.475132 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -41.668 Dist. restrs. and SS energy: -126.000 (S_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: 408 Temperature: 1.300000 Total energy: -678.951456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.951456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.951456 (E_RNA) where: Base-Base interactions energy: -396.487 where: short stacking energy: -147.593 Base-Backbone interact. energy: 1.164 local terms energy: -157.627710 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -691.539825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.539825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.539825 (E_RNA) where: Base-Base interactions energy: -400.026 where: short stacking energy: -159.406 Base-Backbone interact. energy: 2.125 local terms energy: -167.639259 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -701.963551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.963551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.963551 (E_RNA) where: Base-Base interactions energy: -409.469 where: short stacking energy: -156.490 Base-Backbone interact. energy: 1.420 local terms energy: -167.914796 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: -126.000 (S_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: 409 Temperature: 0.950000 Total energy: -688.792593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.792593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.792593 (E_RNA) where: Base-Base interactions energy: -395.128 where: short stacking energy: -149.210 Base-Backbone interact. energy: 1.328 local terms energy: -168.992018 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -695.988564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.988564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.988564 (E_RNA) where: Base-Base interactions energy: -405.318 where: short stacking energy: -150.242 Base-Backbone interact. energy: 1.435 local terms energy: -166.105608 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: -126.000 (S_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: 409 Temperature: 1.050000 Total energy: -700.770386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.770386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.770386 (E_RNA) where: Base-Base interactions energy: -404.871 where: short stacking energy: -156.985 Base-Backbone interact. energy: 1.449 local terms energy: -171.348469 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -690.632673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.632673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.632673 (E_RNA) where: Base-Base interactions energy: -403.591 where: short stacking energy: -159.033 Base-Backbone interact. energy: 1.429 local terms energy: -162.470647 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -688.384829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.384829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.384829 (E_RNA) where: Base-Base interactions energy: -400.870 where: short stacking energy: -155.316 Base-Backbone interact. energy: 3.402 local terms energy: -164.916677 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -679.854576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.854576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.854576 (E_RNA) where: Base-Base interactions energy: -397.419 where: short stacking energy: -151.476 Base-Backbone interact. energy: 1.673 local terms energy: -158.108870 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: -126.000 (S_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: 409 Temperature: 1.250000 Total energy: -690.952459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.952459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.952459 (E_RNA) where: Base-Base interactions energy: -404.389 where: short stacking energy: -157.674 Base-Backbone interact. energy: 1.439 local terms energy: -162.002532 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -9.673 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: -126.000 (S_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: 409 Temperature: 1.300000 Total energy: -687.464007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.464007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.464007 (E_RNA) where: Base-Base interactions energy: -401.913 where: short stacking energy: -148.086 Base-Backbone interact. energy: 1.392 local terms energy: -160.942998 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -694.393804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.393804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.393804 (E_RNA) where: Base-Base interactions energy: -399.049 where: short stacking energy: -157.764 Base-Backbone interact. energy: 1.421 local terms energy: -170.765235 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -702.501638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.501638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.501638 (E_RNA) where: Base-Base interactions energy: -409.180 where: short stacking energy: -157.211 Base-Backbone interact. energy: 1.464 local terms energy: -168.785769 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: -126.000 (S_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: 410 Temperature: 0.950000 Total energy: -692.829656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.829656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.829656 (E_RNA) where: Base-Base interactions energy: -401.378 where: short stacking energy: -154.307 Base-Backbone interact. energy: 1.424 local terms energy: -166.875393 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: -126.000 (S_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: 410 Temperature: 1.000000 Total energy: -693.388127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.388127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.388127 (E_RNA) where: Base-Base interactions energy: -398.952 where: short stacking energy: -157.603 Base-Backbone interact. energy: 1.461 local terms energy: -169.897697 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -690.865214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.865214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.665214 (E_RNA) where: Base-Base interactions energy: -401.129 where: short stacking energy: -157.542 Base-Backbone interact. energy: 1.456 local terms energy: -166.992752 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -694.465421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.465421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.465421 (E_RNA) where: Base-Base interactions energy: -399.176 where: short stacking energy: -154.571 Base-Backbone interact. energy: 1.199 local terms energy: -170.488455 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -690.108271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.108271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.108271 (E_RNA) where: Base-Base interactions energy: -404.981 where: short stacking energy: -154.602 Base-Backbone interact. energy: 1.403 local terms energy: -160.529935 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: -126.000 (S_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: 410 Temperature: 1.200000 Total energy: -684.635069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.635069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.635069 (E_RNA) where: Base-Base interactions energy: -393.772 where: short stacking energy: -151.437 Base-Backbone interact. energy: 1.414 local terms energy: -166.277895 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -693.243264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.243264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.243264 (E_RNA) where: Base-Base interactions energy: -399.178 where: short stacking energy: -157.298 Base-Backbone interact. energy: 2.580 local terms energy: -170.645488 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -679.459051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.459051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.459051 (E_RNA) where: Base-Base interactions energy: -394.287 where: short stacking energy: -148.346 Base-Backbone interact. energy: 1.478 local terms energy: -160.649801 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: -126.000 (S_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: 410 Temperature: 1.350000 Total energy: -675.090446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.090446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.090446 (E_RNA) where: Base-Base interactions energy: -388.006 where: short stacking energy: -148.315 Base-Backbone interact. energy: 1.093 local terms energy: -162.177237 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -703.850453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.850453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.850453 (E_RNA) where: Base-Base interactions energy: -412.933 where: short stacking energy: -159.440 Base-Backbone interact. energy: 0.886 local terms energy: -165.802696 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: -126.000 (S_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: 411 Temperature: 0.950000 Total energy: -694.096818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.096818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.096818 (E_RNA) where: Base-Base interactions energy: -396.178 where: short stacking energy: -156.389 Base-Backbone interact. energy: 1.270 local terms energy: -173.189019 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: -126.000 (S_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: 411 Temperature: 1.000000 Total energy: -695.588755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.588755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.588755 (E_RNA) where: Base-Base interactions energy: -403.921 where: short stacking energy: -152.722 Base-Backbone interact. energy: 1.452 local terms energy: -167.119971 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: -126.000 (S_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: 411 Temperature: 1.050000 Total energy: -699.573772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.573772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.573772 (E_RNA) where: Base-Base interactions energy: -405.951 where: short stacking energy: -158.623 Base-Backbone interact. energy: 1.453 local terms energy: -169.075763 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -690.039609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.039609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.039609 (E_RNA) where: Base-Base interactions energy: -400.208 where: short stacking energy: -155.039 Base-Backbone interact. energy: 1.470 local terms energy: -165.301385 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: -126.000 (S_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: 411 Temperature: 1.150000 Total energy: -692.086157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.086157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.086157 (E_RNA) where: Base-Base interactions energy: -398.633 where: short stacking energy: -153.148 Base-Backbone interact. energy: 1.393 local terms energy: -168.847152 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -684.762688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.762688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.762688 (E_RNA) where: Base-Base interactions energy: -397.987 where: short stacking energy: -151.775 Base-Backbone interact. energy: 1.412 local terms energy: -162.187015 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: -126.000 (S_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: 411 Temperature: 1.250000 Total energy: -684.397597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.397597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.397597 (E_RNA) where: Base-Base interactions energy: -391.604 where: short stacking energy: -157.027 Base-Backbone interact. energy: 1.439 local terms energy: -168.232437 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: -126.000 (S_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: 411 Temperature: 1.300000 Total energy: -678.508089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.508089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.508089 (E_RNA) where: Base-Base interactions energy: -396.318 where: short stacking energy: -153.860 Base-Backbone interact. energy: 1.392 local terms energy: -157.582042 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -9.099 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: -126.000 (S_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: 411 Temperature: 1.350000 Total energy: -682.320906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.320906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.320906 (E_RNA) where: Base-Base interactions energy: -393.492 where: short stacking energy: -142.735 Base-Backbone interact. energy: 1.394 local terms energy: -164.222546 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: -126.000 (S_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: 412 Temperature: 0.900000 Total energy: -693.643923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.643923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.643923 (E_RNA) where: Base-Base interactions energy: -405.220 where: short stacking energy: -153.228 Base-Backbone interact. energy: 1.461 local terms energy: -163.885471 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -702.505589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.505589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.505589 (E_RNA) where: Base-Base interactions energy: -410.991 where: short stacking energy: -158.511 Base-Backbone interact. energy: 1.445 local terms energy: -166.959412 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -696.318493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.318493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.318493 (E_RNA) where: Base-Base interactions energy: -401.133 where: short stacking energy: -153.950 Base-Backbone interact. energy: 1.460 local terms energy: -170.645670 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: -126.000 (S_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: 412 Temperature: 1.050000 Total energy: -695.965590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.965590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.965590 (E_RNA) where: Base-Base interactions energy: -406.839 where: short stacking energy: -150.978 Base-Backbone interact. energy: 1.397 local terms energy: -164.523422 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -692.896126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.896126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.696126 (E_RNA) where: Base-Base interactions energy: -401.294 where: short stacking energy: -147.731 Base-Backbone interact. energy: 1.615 local terms energy: -169.016523 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -694.547057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.547057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.547057 (E_RNA) where: Base-Base interactions energy: -400.475 where: short stacking energy: -159.808 Base-Backbone interact. energy: 0.758 local terms energy: -168.829874 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -682.142632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.142632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.942632 (E_RNA) where: Base-Base interactions energy: -397.924 where: short stacking energy: -152.386 Base-Backbone interact. energy: 1.310 local terms energy: -161.328935 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -692.314543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.314543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.314543 (E_RNA) where: Base-Base interactions energy: -402.825 where: short stacking energy: -157.882 Base-Backbone interact. energy: 1.538 local terms energy: -165.027385 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: -126.000 (S_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: 412 Temperature: 1.300000 Total energy: -692.071727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.071727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.071727 (E_RNA) where: Base-Base interactions energy: -397.793 where: short stacking energy: -161.257 Base-Backbone interact. energy: 1.452 local terms energy: -169.730751 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: -126.000 (S_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: 412 Temperature: 1.350000 Total energy: -690.890422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.890422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.890422 (E_RNA) where: Base-Base interactions energy: -405.163 where: short stacking energy: -148.187 Base-Backbone interact. energy: 1.753 local terms energy: -161.480578 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: -126.000 (S_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: 413 Temperature: 0.900000 Total energy: -700.270583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.270583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.270583 (E_RNA) where: Base-Base interactions energy: -411.036 where: short stacking energy: -149.721 Base-Backbone interact. energy: 1.271 local terms energy: -164.504798 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -693.445257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.445257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.445257 (E_RNA) where: Base-Base interactions energy: -399.793 where: short stacking energy: -158.295 Base-Backbone interact. energy: 1.445 local terms energy: -169.096527 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -700.447325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.447325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.447325 (E_RNA) where: Base-Base interactions energy: -404.365 where: short stacking energy: -157.286 Base-Backbone interact. energy: 0.099 local terms energy: -170.181183 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -694.558401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.558401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.358401 (E_RNA) where: Base-Base interactions energy: -403.926 where: short stacking energy: -147.536 Base-Backbone interact. energy: 1.397 local terms energy: -167.829699 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -677.877048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.877048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.877048 (E_RNA) where: Base-Base interactions energy: -394.594 where: short stacking energy: -149.678 Base-Backbone interact. energy: 1.481 local terms energy: -158.763924 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -686.945201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.945201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.945201 (E_RNA) where: Base-Base interactions energy: -398.765 where: short stacking energy: -150.129 Base-Backbone interact. energy: 1.412 local terms energy: -163.592322 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: -126.000 (S_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: 413 Temperature: 1.200000 Total energy: -691.804288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.804288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.804288 (E_RNA) where: Base-Base interactions energy: -398.264 where: short stacking energy: -159.912 Base-Backbone interact. energy: 1.453 local terms energy: -168.993444 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: -126.000 (S_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: 413 Temperature: 1.250000 Total energy: -687.923671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.923671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.923671 (E_RNA) where: Base-Base interactions energy: -398.903 where: short stacking energy: -150.935 Base-Backbone interact. energy: 0.640 local terms energy: -163.660175 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -669.131047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.131047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.131047 (E_RNA) where: Base-Base interactions energy: -382.938 where: short stacking energy: -143.292 Base-Backbone interact. energy: 1.269 local terms energy: -161.462369 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: -126.000 (S_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: 413 Temperature: 1.350000 Total energy: -687.994838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.994838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.994838 (E_RNA) where: Base-Base interactions energy: -402.065 where: short stacking energy: -155.619 Base-Backbone interact. energy: 1.377 local terms energy: -161.306810 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -10.768 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: -126.000 (S_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: 414 Temperature: 0.900000 Total energy: -698.715418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.715418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.715418 (E_RNA) where: Base-Base interactions energy: -402.427 where: short stacking energy: -161.668 Base-Backbone interact. energy: 0.654 local terms energy: -170.942393 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: -126.000 (S_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: 414 Temperature: 0.950000 Total energy: -713.038395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.038395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.038395 (E_RNA) where: Base-Base interactions energy: -421.082 where: short stacking energy: -156.435 Base-Backbone interact. energy: 2.206 local terms energy: -168.162269 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -42.563 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -691.961116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.961116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.961116 (E_RNA) where: Base-Base interactions energy: -396.675 where: short stacking energy: -153.152 Base-Backbone interact. energy: 1.048 local terms energy: -170.334341 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -694.973505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.973505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.973505 (E_RNA) where: Base-Base interactions energy: -404.138 where: short stacking energy: -157.018 Base-Backbone interact. energy: 1.457 local terms energy: -166.292739 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -688.199559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.199559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.199559 (E_RNA) where: Base-Base interactions energy: -398.094 where: short stacking energy: -153.268 Base-Backbone interact. energy: 1.488 local terms energy: -165.593344 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: -126.000 (S_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: 414 Temperature: 1.150000 Total energy: -688.714430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.714430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.714430 (E_RNA) where: Base-Base interactions energy: -400.476 where: short stacking energy: -158.501 Base-Backbone interact. energy: 1.446 local terms energy: -163.683590 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: -126.000 (S_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: 414 Temperature: 1.200000 Total energy: -684.772346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.772346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.772346 (E_RNA) where: Base-Base interactions energy: -393.233 where: short stacking energy: -147.577 Base-Backbone interact. energy: 1.399 local terms energy: -166.938215 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: -126.000 (S_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: 414 Temperature: 1.250000 Total energy: -680.960637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.960637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.960637 (E_RNA) where: Base-Base interactions energy: -390.224 where: short stacking energy: -152.204 Base-Backbone interact. energy: 1.447 local terms energy: -166.183907 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: -126.000 (S_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: -669.185615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.185615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.185615 (E_RNA) where: Base-Base interactions energy: -383.066 where: short stacking energy: -144.099 Base-Backbone interact. energy: 1.351 local terms energy: -161.469737 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -672.180270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.180270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.780270 (E_RNA) where: Base-Base interactions energy: -391.876 where: short stacking energy: -153.023 Base-Backbone interact. energy: 1.362 local terms energy: -159.265500 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -700.564867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.564867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.564867 (E_RNA) where: Base-Base interactions energy: -410.442 where: short stacking energy: -161.162 Base-Backbone interact. energy: 0.781 local terms energy: -164.903620 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: -126.000 (S_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: 415 Temperature: 0.950000 Total energy: -705.058683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.058683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.058683 (E_RNA) where: Base-Base interactions energy: -418.198 where: short stacking energy: -151.638 Base-Backbone interact. energy: 1.328 local terms energy: -162.188911 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -691.973146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.973146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.973146 (E_RNA) where: Base-Base interactions energy: -404.624 where: short stacking energy: -147.716 Base-Backbone interact. energy: 0.519 local terms energy: -161.867331 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -10.709 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -693.630840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.630840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.430840 (E_RNA) where: Base-Base interactions energy: -400.783 where: short stacking energy: -156.131 Base-Backbone interact. energy: 0.576 local terms energy: -169.223974 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -693.079756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.079756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.079756 (E_RNA) where: Base-Base interactions energy: -405.908 where: short stacking energy: -157.752 Base-Backbone interact. energy: 1.870 local terms energy: -163.042318 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: -126.000 (S_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: 415 Temperature: 1.150000 Total energy: -689.179273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.179273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.179273 (E_RNA) where: Base-Base interactions energy: -399.712 where: short stacking energy: -150.612 Base-Backbone interact. energy: 1.179 local terms energy: -164.645419 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -689.331249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.331249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.331249 (E_RNA) where: Base-Base interactions energy: -400.084 where: short stacking energy: -154.663 Base-Backbone interact. energy: 1.420 local terms energy: -164.667528 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -667.773016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.773016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.773016 (E_RNA) where: Base-Base interactions energy: -389.166 where: short stacking energy: -142.240 Base-Backbone interact. energy: 1.034 local terms energy: -153.641177 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: -126.000 (S_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: 415 Temperature: 1.300000 Total energy: -668.933657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.933657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.733657 (E_RNA) where: Base-Base interactions energy: -382.449 where: short stacking energy: -139.506 Base-Backbone interact. energy: 0.682 local terms energy: -162.967454 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -675.341501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.341501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.141501 (E_RNA) where: Base-Base interactions energy: -388.213 where: short stacking energy: -150.476 Base-Backbone interact. energy: 1.245 local terms energy: -164.173549 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -703.054490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.054490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.054490 (E_RNA) where: Base-Base interactions energy: -404.425 where: short stacking energy: -158.586 Base-Backbone interact. energy: 1.265 local terms energy: -173.893990 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -699.731577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.731577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.731577 (E_RNA) where: Base-Base interactions energy: -402.924 where: short stacking energy: -157.540 Base-Backbone interact. energy: 1.203 local terms energy: -172.010887 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -696.038940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.038940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.038940 (E_RNA) where: Base-Base interactions energy: -401.745 where: short stacking energy: -157.232 Base-Backbone interact. energy: 1.445 local terms energy: -169.739400 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -695.863113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.863113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.863113 (E_RNA) where: Base-Base interactions energy: -401.459 where: short stacking energy: -160.523 Base-Backbone interact. energy: 1.446 local terms energy: -169.850300 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: -126.000 (S_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: 416 Temperature: 1.100000 Total energy: -698.830672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.830672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.830672 (E_RNA) where: Base-Base interactions energy: -401.967 where: short stacking energy: -157.499 Base-Backbone interact. energy: 1.837 local terms energy: -172.700682 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: -126.000 (S_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: 416 Temperature: 1.150000 Total energy: -692.078394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.078394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.078394 (E_RNA) where: Base-Base interactions energy: -402.895 where: short stacking energy: -155.154 Base-Backbone interact. energy: 1.402 local terms energy: -164.585088 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -682.255512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.255512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.255512 (E_RNA) where: Base-Base interactions energy: -392.859 where: short stacking energy: -149.005 Base-Backbone interact. energy: 1.037 local terms energy: -164.434014 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -689.287950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.287950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.287950 (E_RNA) where: Base-Base interactions energy: -397.219 where: short stacking energy: -155.375 Base-Backbone interact. energy: 1.446 local terms energy: -167.515033 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -685.487116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.487116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.487116 (E_RNA) where: Base-Base interactions energy: -394.437 where: short stacking energy: -153.003 Base-Backbone interact. energy: 1.520 local terms energy: -166.570954 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: -126.000 (S_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: 416 Temperature: 1.350000 Total energy: -672.730658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.730658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.730658 (E_RNA) where: Base-Base interactions energy: -389.914 where: short stacking energy: -144.249 Base-Backbone interact. energy: 1.419 local terms energy: -158.235364 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: -126.000 (S_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: 417 Temperature: 0.900000 Total energy: -702.063192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.063192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.063192 (E_RNA) where: Base-Base interactions energy: -409.641 where: short stacking energy: -159.222 Base-Backbone interact. energy: 0.810 local terms energy: -167.232516 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -691.242109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.242109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.242109 (E_RNA) where: Base-Base interactions energy: -400.566 where: short stacking energy: -150.983 Base-Backbone interact. energy: 1.330 local terms energy: -166.006560 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -694.588693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.588693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588693 (E_RNA) where: Base-Base interactions energy: -400.794 where: short stacking energy: -160.851 Base-Backbone interact. energy: 0.529 local terms energy: -168.324130 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -698.296891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.296891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.296891 (E_RNA) where: Base-Base interactions energy: -407.445 where: short stacking energy: -157.572 Base-Backbone interact. energy: 1.457 local terms energy: -166.308668 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: -126.000 (S_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: 417 Temperature: 1.100000 Total energy: -697.798385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.798385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.798385 (E_RNA) where: Base-Base interactions energy: -406.542 where: short stacking energy: -151.753 Base-Backbone interact. energy: 2.525 local terms energy: -167.781224 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -697.311586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.311586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.311586 (E_RNA) where: Base-Base interactions energy: -407.131 where: short stacking energy: -157.503 Base-Backbone interact. energy: 1.463 local terms energy: -165.643497 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: -126.000 (S_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: -687.016834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.016834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.016834 (E_RNA) where: Base-Base interactions energy: -397.921 where: short stacking energy: -157.203 Base-Backbone interact. energy: 1.447 local terms energy: -164.542396 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -683.499888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.499888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.499888 (E_RNA) where: Base-Base interactions energy: -394.606 where: short stacking energy: -151.417 Base-Backbone interact. energy: 1.177 local terms energy: -164.071409 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -680.328400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.328400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.328400 (E_RNA) where: Base-Base interactions energy: -392.439 where: short stacking energy: -147.304 Base-Backbone interact. energy: 2.445 local terms energy: -164.334733 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: -126.000 (S_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: 417 Temperature: 1.350000 Total energy: -681.106165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.106165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.106165 (E_RNA) where: Base-Base interactions energy: -389.214 where: short stacking energy: -154.033 Base-Backbone interact. energy: 1.477 local terms energy: -167.369252 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -698.041146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.041146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.041146 (E_RNA) where: Base-Base interactions energy: -403.708 where: short stacking energy: -157.761 Base-Backbone interact. energy: 1.424 local terms energy: -169.757357 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: -126.000 (S_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: 418 Temperature: 0.950000 Total energy: -704.160596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.160596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.160596 (E_RNA) where: Base-Base interactions energy: -415.816 where: short stacking energy: -156.650 Base-Backbone interact. energy: 1.719 local terms energy: -164.064464 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -688.187519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.187519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.187519 (E_RNA) where: Base-Base interactions energy: -396.283 where: short stacking energy: -151.858 Base-Backbone interact. energy: 1.425 local terms energy: -167.330021 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: -126.000 (S_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: 418 Temperature: 1.050000 Total energy: -678.812540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.812540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.812540 (E_RNA) where: Base-Base interactions energy: -389.456 where: short stacking energy: -152.050 Base-Backbone interact. energy: 1.344 local terms energy: -164.700446 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -699.005608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.005608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.005608 (E_RNA) where: Base-Base interactions energy: -412.444 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.114 local terms energy: -160.448102 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -11.930 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -690.147107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.147107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.147107 (E_RNA) where: Base-Base interactions energy: -396.342 where: short stacking energy: -156.737 Base-Backbone interact. energy: 2.226 local terms energy: -170.031217 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: -126.000 (S_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: 418 Temperature: 1.200000 Total energy: -687.078030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.078030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.078030 (E_RNA) where: Base-Base interactions energy: -395.994 where: short stacking energy: -150.657 Base-Backbone interact. energy: 1.023 local terms energy: -166.106463 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: -126.000 (S_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: -683.365630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.365630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.365630 (E_RNA) where: Base-Base interactions energy: -398.062 where: short stacking energy: -148.883 Base-Backbone interact. energy: 1.445 local terms energy: -160.748698 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: -126.000 (S_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: 418 Temperature: 1.300000 Total energy: -693.748539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.748539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.748539 (E_RNA) where: Base-Base interactions energy: -401.449 where: short stacking energy: -156.898 Base-Backbone interact. energy: 1.323 local terms energy: -167.622249 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -678.998116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.998116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.998116 (E_RNA) where: Base-Base interactions energy: -393.016 where: short stacking energy: -154.949 Base-Backbone interact. energy: 1.440 local terms energy: -161.422300 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -691.380666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.380666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.380666 (E_RNA) where: Base-Base interactions energy: -401.541 where: short stacking energy: -156.368 Base-Backbone interact. energy: 1.406 local terms energy: -165.246512 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -691.486090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.486090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.486090 (E_RNA) where: Base-Base interactions energy: -403.496 where: short stacking energy: -155.087 Base-Backbone interact. energy: 1.431 local terms energy: -163.420469 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -12.091 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: -126.000 (S_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: 419 Temperature: 1.000000 Total energy: -705.520224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.520224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.520224 (E_RNA) where: Base-Base interactions energy: -408.344 where: short stacking energy: -162.979 Base-Backbone interact. energy: 0.727 local terms energy: -171.903154 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -694.583230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.583230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.583230 (E_RNA) where: Base-Base interactions energy: -401.280 where: short stacking energy: -158.244 Base-Backbone interact. energy: 1.655 local terms energy: -168.958000 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: -126.000 (S_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: 419 Temperature: 1.100000 Total energy: -685.611722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.611722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.611722 (E_RNA) where: Base-Base interactions energy: -398.458 where: short stacking energy: -156.119 Base-Backbone interact. energy: 1.413 local terms energy: -162.566707 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: -126.000 (S_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: 419 Temperature: 1.150000 Total energy: -685.146814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.146814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.146814 (E_RNA) where: Base-Base interactions energy: -396.182 where: short stacking energy: -152.557 Base-Backbone interact. energy: 1.332 local terms energy: -164.296435 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -12.353 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -690.638207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.638207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.638207 (E_RNA) where: Base-Base interactions energy: -396.294 where: short stacking energy: -154.752 Base-Backbone interact. energy: 3.180 local terms energy: -171.524378 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: -126.000 (S_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: 419 Temperature: 1.250000 Total energy: -681.649889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.649889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.649889 (E_RNA) where: Base-Base interactions energy: -397.346 where: short stacking energy: -149.939 Base-Backbone interact. energy: 1.449 local terms energy: -159.752095 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: -126.000 (S_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: -667.155634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.155634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.155634 (E_RNA) where: Base-Base interactions energy: -382.358 where: short stacking energy: -148.192 Base-Backbone interact. energy: 1.317 local terms energy: -160.114314 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -673.817193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.817193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.817193 (E_RNA) where: Base-Base interactions energy: -390.369 where: short stacking energy: -150.059 Base-Backbone interact. energy: 1.436 local terms energy: -158.883427 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -703.184481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.184481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.184481 (E_RNA) where: Base-Base interactions energy: -407.891 where: short stacking energy: -159.275 Base-Backbone interact. energy: 0.225 local terms energy: -169.519277 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -692.391321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.391321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.391321 (E_RNA) where: Base-Base interactions energy: -402.726 where: short stacking energy: -152.411 Base-Backbone interact. energy: 1.443 local terms energy: -165.108970 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -693.325964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.325964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.325964 (E_RNA) where: Base-Base interactions energy: -400.733 where: short stacking energy: -155.912 Base-Backbone interact. energy: 1.870 local terms energy: -168.462757 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: -126.000 (S_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: 420 Temperature: 1.050000 Total energy: -696.272919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.272919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.272919 (E_RNA) where: Base-Base interactions energy: -409.216 where: short stacking energy: -156.325 Base-Backbone interact. energy: 2.259 local terms energy: -163.315872 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -12.015 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: -126.000 (S_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: 420 Temperature: 1.100000 Total energy: -695.446845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.446845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.446845 (E_RNA) where: Base-Base interactions energy: -405.823 where: short stacking energy: -158.147 Base-Backbone interact. energy: 1.380 local terms energy: -165.003311 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -11.878 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -678.011605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.011605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.011605 (E_RNA) where: Base-Base interactions energy: -392.324 where: short stacking energy: -149.653 Base-Backbone interact. energy: 3.544 local terms energy: -163.231569 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: -126.000 (S_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: 420 Temperature: 1.200000 Total energy: -676.736639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.736639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.736639 (E_RNA) where: Base-Base interactions energy: -391.057 where: short stacking energy: -148.997 Base-Backbone interact. energy: 1.446 local terms energy: -161.125391 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -696.420005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.420005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.420005 (E_RNA) where: Base-Base interactions energy: -400.904 where: short stacking energy: -155.863 Base-Backbone interact. energy: 1.946 local terms energy: -171.461967 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -675.163253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.163253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.163253 (E_RNA) where: Base-Base interactions energy: -387.286 where: short stacking energy: -147.092 Base-Backbone interact. energy: 1.387 local terms energy: -163.264646 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: -126.000 (S_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: -689.269217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.269217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.069217 (E_RNA) where: Base-Base interactions energy: -397.504 where: short stacking energy: -156.352 Base-Backbone interact. energy: 0.122 local terms energy: -167.686783 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -703.593063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.593063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.593063 (E_RNA) where: Base-Base interactions energy: -407.600 where: short stacking energy: -157.677 Base-Backbone interact. energy: 1.158 local terms energy: -171.152014 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: -126.000 (S_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: 421 Temperature: 0.950000 Total energy: -702.416580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.416580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.416580 (E_RNA) where: Base-Base interactions energy: -410.847 where: short stacking energy: -157.439 Base-Backbone interact. energy: 1.452 local terms energy: -167.021367 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -689.540445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.540445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.540445 (E_RNA) where: Base-Base interactions energy: -396.324 where: short stacking energy: -149.476 Base-Backbone interact. energy: 1.396 local terms energy: -168.613134 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: -126.000 (S_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: 421 Temperature: 1.050000 Total energy: -689.387520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.387520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.387520 (E_RNA) where: Base-Base interactions energy: -396.882 where: short stacking energy: -152.057 Base-Backbone interact. energy: 1.087 local terms energy: -167.592826 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: -126.000 (S_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: 421 Temperature: 1.100000 Total energy: -686.898785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.898785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.898785 (E_RNA) where: Base-Base interactions energy: -395.970 where: short stacking energy: -149.529 Base-Backbone interact. energy: 1.446 local terms energy: -166.375315 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -671.661869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.661869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.661869 (E_RNA) where: Base-Base interactions energy: -387.479 where: short stacking energy: -142.237 Base-Backbone interact. energy: 0.356 local terms energy: -158.538079 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: -126.000 (S_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: 421 Temperature: 1.200000 Total energy: -690.498975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.498975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.498975 (E_RNA) where: Base-Base interactions energy: -398.416 where: short stacking energy: -157.120 Base-Backbone interact. energy: 1.415 local terms energy: -167.497183 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -680.530617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.530617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.530617 (E_RNA) where: Base-Base interactions energy: -394.302 where: short stacking energy: -149.784 Base-Backbone interact. energy: 1.667 local terms energy: -161.895032 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -11.755 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -685.142158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.142158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.142158 (E_RNA) where: Base-Base interactions energy: -393.307 where: short stacking energy: -147.793 Base-Backbone interact. energy: 2.031 local terms energy: -167.866708 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: -126.000 (S_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: -682.794846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.794846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.794846 (E_RNA) where: Base-Base interactions energy: -393.872 where: short stacking energy: -152.035 Base-Backbone interact. energy: 1.414 local terms energy: -164.337429 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -700.259933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.259933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.259933 (E_RNA) where: Base-Base interactions energy: -404.760 where: short stacking energy: -157.381 Base-Backbone interact. energy: 0.825 local terms energy: -170.325171 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -704.121718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.121718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.121718 (E_RNA) where: Base-Base interactions energy: -412.869 where: short stacking energy: -155.288 Base-Backbone interact. energy: 1.439 local terms energy: -166.691282 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: -126.000 (S_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: 422 Temperature: 1.000000 Total energy: -695.639982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.639982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.639982 (E_RNA) where: Base-Base interactions energy: -405.021 where: short stacking energy: -155.954 Base-Backbone interact. energy: 1.762 local terms energy: -166.380811 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -695.098587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.098587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.098587 (E_RNA) where: Base-Base interactions energy: -403.059 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.086 local terms energy: -165.952952 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: -126.000 (S_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: 422 Temperature: 1.100000 Total energy: -690.136999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.136999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.136999 (E_RNA) where: Base-Base interactions energy: -400.342 where: short stacking energy: -151.918 Base-Backbone interact. energy: 1.459 local terms energy: -165.253380 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -686.032231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.032231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.032231 (E_RNA) where: Base-Base interactions energy: -397.311 where: short stacking energy: -156.384 Base-Backbone interact. energy: 1.451 local terms energy: -164.172301 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -683.402929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.402929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.402929 (E_RNA) where: Base-Base interactions energy: -395.345 where: short stacking energy: -149.269 Base-Backbone interact. energy: 0.851 local terms energy: -162.908575 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: -126.000 (S_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: 422 Temperature: 1.250000 Total energy: -681.942573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.942573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.942573 (E_RNA) where: Base-Base interactions energy: -397.412 where: short stacking energy: -148.073 Base-Backbone interact. energy: 1.372 local terms energy: -159.902617 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -683.738987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.738987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.538987 (E_RNA) where: Base-Base interactions energy: -389.053 where: short stacking energy: -149.374 Base-Backbone interact. energy: 1.382 local terms energy: -171.867451 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -678.035343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.035343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.035343 (E_RNA) where: Base-Base interactions energy: -386.905 where: short stacking energy: -149.798 Base-Backbone interact. energy: 1.005 local terms energy: -166.134836 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -702.656427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.656427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.656427 (E_RNA) where: Base-Base interactions energy: -404.437 where: short stacking energy: -156.102 Base-Backbone interact. energy: 1.431 local terms energy: -173.650336 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: -126.000 (S_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: 423 Temperature: 0.950000 Total energy: -692.327420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.327420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.327420 (E_RNA) where: Base-Base interactions energy: -402.957 where: short stacking energy: -154.151 Base-Backbone interact. energy: 3.451 local terms energy: -166.820645 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -697.980591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.980591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.980591 (E_RNA) where: Base-Base interactions energy: -407.208 where: short stacking energy: -156.582 Base-Backbone interact. energy: 1.448 local terms energy: -166.220819 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: -126.000 (S_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: 423 Temperature: 1.050000 Total energy: -694.964426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.964426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.964426 (E_RNA) where: Base-Base interactions energy: -399.787 where: short stacking energy: -159.340 Base-Backbone interact. energy: 0.557 local terms energy: -169.734904 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -693.010235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.010235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.010235 (E_RNA) where: Base-Base interactions energy: -397.913 where: short stacking energy: -153.598 Base-Backbone interact. energy: 1.425 local terms energy: -170.521769 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -689.799550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.799550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.799550 (E_RNA) where: Base-Base interactions energy: -399.360 where: short stacking energy: -154.860 Base-Backbone interact. energy: 1.070 local terms energy: -165.510149 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -690.783693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.783693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.783693 (E_RNA) where: Base-Base interactions energy: -400.124 where: short stacking energy: -157.483 Base-Backbone interact. energy: 1.384 local terms energy: -166.043709 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -43.204 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -683.269192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.269192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.269192 (E_RNA) where: Base-Base interactions energy: -394.408 where: short stacking energy: -150.755 Base-Backbone interact. energy: 2.701 local terms energy: -165.561834 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: -126.000 (S_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: 423 Temperature: 1.300000 Total energy: -682.844213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.844213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.844213 (E_RNA) where: Base-Base interactions energy: -391.095 where: short stacking energy: -154.950 Base-Backbone interact. energy: 1.439 local terms energy: -167.188565 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: -126.000 (S_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: 423 Temperature: 1.350000 Total energy: -681.275145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.275145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.275145 (E_RNA) where: Base-Base interactions energy: -388.861 where: short stacking energy: -156.651 Base-Backbone interact. energy: 1.449 local terms energy: -167.862949 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -696.332534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.332534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.332534 (E_RNA) where: Base-Base interactions energy: -402.698 where: short stacking energy: -160.388 Base-Backbone interact. energy: 1.441 local terms energy: -169.075201 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: -126.000 (S_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: 424 Temperature: 0.950000 Total energy: -699.690562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.690562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.690562 (E_RNA) where: Base-Base interactions energy: -401.769 where: short stacking energy: -156.430 Base-Backbone interact. energy: 0.658 local terms energy: -172.579573 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -698.639621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.639621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.639621 (E_RNA) where: Base-Base interactions energy: -408.098 where: short stacking energy: -159.116 Base-Backbone interact. energy: 2.101 local terms energy: -166.643164 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: -126.000 (S_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: -691.699412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.699412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.699412 (E_RNA) where: Base-Base interactions energy: -403.375 where: short stacking energy: -153.817 Base-Backbone interact. energy: 1.189 local terms energy: -163.513466 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: -126.000 (S_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: 424 Temperature: 1.100000 Total energy: -686.801778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.801778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.801778 (E_RNA) where: Base-Base interactions energy: -402.011 where: short stacking energy: -155.368 Base-Backbone interact. energy: 1.429 local terms energy: -160.220034 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: -126.000 (S_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: 424 Temperature: 1.150000 Total energy: -682.041795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.041795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.041795 (E_RNA) where: Base-Base interactions energy: -391.051 where: short stacking energy: -146.858 Base-Backbone interact. energy: 1.100 local terms energy: -166.090772 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -684.021819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.021819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.021819 (E_RNA) where: Base-Base interactions energy: -394.459 where: short stacking energy: -151.947 Base-Backbone interact. energy: 1.426 local terms energy: -164.989345 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -689.570045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.570045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.570045 (E_RNA) where: Base-Base interactions energy: -397.430 where: short stacking energy: -158.869 Base-Backbone interact. energy: 1.465 local terms energy: -167.605319 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: -126.000 (S_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: 424 Temperature: 1.300000 Total energy: -678.134008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.134008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.134008 (E_RNA) where: Base-Base interactions energy: -386.737 where: short stacking energy: -151.220 Base-Backbone interact. energy: 0.493 local terms energy: -165.890293 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: -126.000 (S_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: 424 Temperature: 1.350000 Total energy: -683.142573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.142573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.142573 (E_RNA) where: Base-Base interactions energy: -397.197 where: short stacking energy: -150.674 Base-Backbone interact. energy: 1.650 local terms energy: -161.595252 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -10.525 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -696.690837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.690837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.690837 (E_RNA) where: Base-Base interactions energy: -402.819 where: short stacking energy: -159.559 Base-Backbone interact. energy: 1.377 local terms energy: -169.248855 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -703.902208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.902208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.902208 (E_RNA) where: Base-Base interactions energy: -405.657 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.661 local terms energy: -171.584083 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -694.719243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.719243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.719243 (E_RNA) where: Base-Base interactions energy: -405.970 where: short stacking energy: -157.055 Base-Backbone interact. energy: 1.476 local terms energy: -164.224810 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: -126.000 (S_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: 425 Temperature: 1.050000 Total energy: -700.904452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.904452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.904452 (E_RNA) where: Base-Base interactions energy: -408.889 where: short stacking energy: -153.804 Base-Backbone interact. energy: 1.399 local terms energy: -167.414870 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: -126.000 (S_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: -686.880241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.880241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.880241 (E_RNA) where: Base-Base interactions energy: -397.270 where: short stacking energy: -149.749 Base-Backbone interact. energy: 1.385 local terms energy: -164.994812 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -673.969255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.969255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.969255 (E_RNA) where: Base-Base interactions energy: -389.064 where: short stacking energy: -142.130 Base-Backbone interact. energy: 1.373 local terms energy: -160.278598 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: -126.000 (S_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: 425 Temperature: 1.200000 Total energy: -678.889755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.889755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.889755 (E_RNA) where: Base-Base interactions energy: -396.073 where: short stacking energy: -153.886 Base-Backbone interact. energy: 1.446 local terms energy: -158.263725 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -12.494 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -679.792071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.792071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.792071 (E_RNA) where: Base-Base interactions energy: -393.839 where: short stacking energy: -155.934 Base-Backbone interact. energy: 1.415 local terms energy: -161.367749 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -684.028404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.028404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.028404 (E_RNA) where: Base-Base interactions energy: -397.385 where: short stacking energy: -152.823 Base-Backbone interact. energy: 1.447 local terms energy: -162.089656 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: -126.000 (S_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: 425 Temperature: 1.350000 Total energy: -677.266956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.266956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.066956 (E_RNA) where: Base-Base interactions energy: -388.476 where: short stacking energy: -150.082 Base-Backbone interact. energy: 1.407 local terms energy: -165.998203 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -704.638218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.638218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.638218 (E_RNA) where: Base-Base interactions energy: -411.535 where: short stacking energy: -157.878 Base-Backbone interact. energy: 1.405 local terms energy: -168.507876 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -683.980844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.980844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.980844 (E_RNA) where: Base-Base interactions energy: -396.552 where: short stacking energy: -150.289 Base-Backbone interact. energy: 1.399 local terms energy: -162.827980 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: -126.000 (S_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: 426 Temperature: 1.000000 Total energy: -699.053099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.053099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.053099 (E_RNA) where: Base-Base interactions energy: -405.833 where: short stacking energy: -152.842 Base-Backbone interact. energy: 1.466 local terms energy: -168.686237 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -691.314844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.314844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.314844 (E_RNA) where: Base-Base interactions energy: -402.193 where: short stacking energy: -157.442 Base-Backbone interact. energy: 1.324 local terms energy: -164.446582 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -687.330532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.330532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.330532 (E_RNA) where: Base-Base interactions energy: -400.933 where: short stacking energy: -149.764 Base-Backbone interact. energy: 0.948 local terms energy: -161.346202 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: -126.000 (S_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: -690.946067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.946067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.946067 (E_RNA) where: Base-Base interactions energy: -402.352 where: short stacking energy: -158.769 Base-Backbone interact. energy: 1.453 local terms energy: -164.046596 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -687.586882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.586882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.586882 (E_RNA) where: Base-Base interactions energy: -394.833 where: short stacking energy: -156.387 Base-Backbone interact. energy: 1.487 local terms energy: -168.241099 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: -126.000 (S_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: 426 Temperature: 1.250000 Total energy: -694.771813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.771813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.771813 (E_RNA) where: Base-Base interactions energy: -402.857 where: short stacking energy: -149.364 Base-Backbone interact. energy: 1.427 local terms energy: -167.342138 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: -126.000 (S_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: 426 Temperature: 1.300000 Total energy: -681.443729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.443729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.443729 (E_RNA) where: Base-Base interactions energy: -396.382 where: short stacking energy: -151.297 Base-Backbone interact. energy: 1.450 local terms energy: -160.511059 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -680.981090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.981090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.981090 (E_RNA) where: Base-Base interactions energy: -399.356 where: short stacking energy: -153.124 Base-Backbone interact. energy: 1.093 local terms energy: -156.718774 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -704.398765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.398765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.398765 (E_RNA) where: Base-Base interactions energy: -410.368 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.230 local terms energy: -167.800316 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: -126.000 (S_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: 427 Temperature: 0.950000 Total energy: -694.240100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.240100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.240100 (E_RNA) where: Base-Base interactions energy: -403.845 where: short stacking energy: -155.924 Base-Backbone interact. energy: 1.219 local terms energy: -165.614273 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -697.817095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.817095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.817095 (E_RNA) where: Base-Base interactions energy: -404.505 where: short stacking energy: -160.542 Base-Backbone interact. energy: 1.445 local terms energy: -168.757001 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: -126.000 (S_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: 427 Temperature: 1.050000 Total energy: -702.090150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.090150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.090150 (E_RNA) where: Base-Base interactions energy: -405.830 where: short stacking energy: -161.298 Base-Backbone interact. energy: 0.822 local terms energy: -171.082484 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -689.621270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.621270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.621270 (E_RNA) where: Base-Base interactions energy: -394.527 where: short stacking energy: -155.988 Base-Backbone interact. energy: 1.468 local terms energy: -170.562166 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -692.498060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.498060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.498060 (E_RNA) where: Base-Base interactions energy: -398.923 where: short stacking energy: -146.208 Base-Backbone interact. energy: 1.369 local terms energy: -168.944071 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: -126.000 (S_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: -688.271814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.271814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.271814 (E_RNA) where: Base-Base interactions energy: -399.805 where: short stacking energy: -155.053 Base-Backbone interact. energy: 2.176 local terms energy: -164.643060 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -11.715 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -691.657487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.657487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.657487 (E_RNA) where: Base-Base interactions energy: -403.309 where: short stacking energy: -161.899 Base-Backbone interact. energy: 2.797 local terms energy: -165.145569 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: -126.000 (S_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: 427 Temperature: 1.300000 Total energy: -688.538323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.538323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.938323 (E_RNA) where: Base-Base interactions energy: -402.009 where: short stacking energy: -153.953 Base-Backbone interact. energy: -0.095 local terms energy: -165.834691 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -691.032295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.032295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.032295 (E_RNA) where: Base-Base interactions energy: -398.314 where: short stacking energy: -155.393 Base-Backbone interact. energy: 1.429 local terms energy: -168.147047 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -704.017632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.017632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.017632 (E_RNA) where: Base-Base interactions energy: -414.740 where: short stacking energy: -160.348 Base-Backbone interact. energy: 0.175 local terms energy: -163.452431 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: -126.000 (S_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: 428 Temperature: 0.950000 Total energy: -701.317788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.317788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.317788 (E_RNA) where: Base-Base interactions energy: -409.385 where: short stacking energy: -157.812 Base-Backbone interact. energy: 0.783 local terms energy: -166.715986 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: -126.000 (S_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: 428 Temperature: 1.000000 Total energy: -697.775214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.775214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.775214 (E_RNA) where: Base-Base interactions energy: -402.212 where: short stacking energy: -158.457 Base-Backbone interact. energy: 0.375 local terms energy: -169.937806 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -693.164021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.164021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.164021 (E_RNA) where: Base-Base interactions energy: -401.567 where: short stacking energy: -157.082 Base-Backbone interact. energy: 0.847 local terms energy: -166.443736 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -695.647439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.647439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.647439 (E_RNA) where: Base-Base interactions energy: -404.179 where: short stacking energy: -154.039 Base-Backbone interact. energy: 1.285 local terms energy: -166.753306 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -693.257580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.257580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.257580 (E_RNA) where: Base-Base interactions energy: -404.639 where: short stacking energy: -146.716 Base-Backbone interact. energy: 1.376 local terms energy: -163.994002 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: -126.000 (S_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: -694.384172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.384172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.384172 (E_RNA) where: Base-Base interactions energy: -403.944 where: short stacking energy: -156.365 Base-Backbone interact. energy: 1.462 local terms energy: -165.902716 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -673.136488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.136488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.136488 (E_RNA) where: Base-Base interactions energy: -384.185 where: short stacking energy: -140.541 Base-Backbone interact. energy: 1.402 local terms energy: -164.353803 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -678.258373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.258373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.258373 (E_RNA) where: Base-Base interactions energy: -387.395 where: short stacking energy: -155.879 Base-Backbone interact. energy: 1.014 local terms energy: -165.877291 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: -126.000 (S_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: 428 Temperature: 1.350000 Total energy: -684.217748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.217748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.017748 (E_RNA) where: Base-Base interactions energy: -403.474 where: short stacking energy: -153.209 Base-Backbone interact. energy: 1.301 local terms energy: -157.844560 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -698.738815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.738815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.738815 (E_RNA) where: Base-Base interactions energy: -404.790 where: short stacking energy: -158.973 Base-Backbone interact. energy: 2.119 local terms energy: -170.067477 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: -126.000 (S_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: 429 Temperature: 0.950000 Total energy: -696.253233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.253233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.253233 (E_RNA) where: Base-Base interactions energy: -406.267 where: short stacking energy: -154.844 Base-Backbone interact. energy: 1.505 local terms energy: -165.491289 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: -126.000 (S_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: 429 Temperature: 1.000000 Total energy: -695.734709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.734709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.734709 (E_RNA) where: Base-Base interactions energy: -407.296 where: short stacking energy: -152.753 Base-Backbone interact. energy: 0.758 local terms energy: -163.196489 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -689.412622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.412622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.012622 (E_RNA) where: Base-Base interactions energy: -400.311 where: short stacking energy: -156.873 Base-Backbone interact. energy: 1.417 local terms energy: -168.118476 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -696.518994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.518994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.518994 (E_RNA) where: Base-Base interactions energy: -404.756 where: short stacking energy: -155.311 Base-Backbone interact. energy: 1.572 local terms energy: -167.334866 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: -126.000 (S_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: -680.486619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.486619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.486619 (E_RNA) where: Base-Base interactions energy: -391.849 where: short stacking energy: -153.602 Base-Backbone interact. energy: 1.614 local terms energy: -164.251200 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -691.347434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.347434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.347434 (E_RNA) where: Base-Base interactions energy: -400.413 where: short stacking energy: -158.242 Base-Backbone interact. energy: 1.208 local terms energy: -166.142955 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -677.008120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.008120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.008120 (E_RNA) where: Base-Base interactions energy: -389.754 where: short stacking energy: -149.636 Base-Backbone interact. energy: 2.236 local terms energy: -163.489986 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: -126.000 (S_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: 429 Temperature: 1.300000 Total energy: -674.063084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.063084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.063084 (E_RNA) where: Base-Base interactions energy: -386.441 where: short stacking energy: -147.592 Base-Backbone interact. energy: 1.300 local terms energy: -162.922819 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: -126.000 (S_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: 429 Temperature: 1.350000 Total energy: -672.090524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.090524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.090524 (E_RNA) where: Base-Base interactions energy: -387.858 where: short stacking energy: -147.405 Base-Backbone interact. energy: 1.348 local terms energy: -159.579962 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: -126.000 (S_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: -698.761769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.761769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.761769 (E_RNA) where: Base-Base interactions energy: -406.629 where: short stacking energy: -158.053 Base-Backbone interact. energy: 0.434 local terms energy: -166.567352 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: -126.000 (S_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: 430 Temperature: 0.950000 Total energy: -687.958119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.958119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.958119 (E_RNA) where: Base-Base interactions energy: -399.180 where: short stacking energy: -153.204 Base-Backbone interact. energy: 0.735 local terms energy: -163.513024 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: -126.000 (S_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: 430 Temperature: 1.000000 Total energy: -686.953366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.953366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.953366 (E_RNA) where: Base-Base interactions energy: -395.380 where: short stacking energy: -156.158 Base-Backbone interact. energy: 1.422 local terms energy: -166.995995 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: -126.000 (S_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: 430 Temperature: 1.050000 Total energy: -696.046640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.046640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.046640 (E_RNA) where: Base-Base interactions energy: -402.808 where: short stacking energy: -153.837 Base-Backbone interact. energy: 1.417 local terms energy: -168.655160 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: -126.000 (S_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: -688.424143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.424143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.424143 (E_RNA) where: Base-Base interactions energy: -395.503 where: short stacking energy: -156.758 Base-Backbone interact. energy: 1.177 local terms energy: -168.097763 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -685.753022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.753022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.753022 (E_RNA) where: Base-Base interactions energy: -396.467 where: short stacking energy: -154.874 Base-Backbone interact. energy: 1.403 local terms energy: -164.689283 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -686.194899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.194899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.194899 (E_RNA) where: Base-Base interactions energy: -400.343 where: short stacking energy: -160.047 Base-Backbone interact. energy: 1.681 local terms energy: -161.532860 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -677.256435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.256435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.256435 (E_RNA) where: Base-Base interactions energy: -394.270 where: short stacking energy: -150.168 Base-Backbone interact. energy: 0.993 local terms energy: -157.979429 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: -126.000 (S_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: 430 Temperature: 1.300000 Total energy: -680.609187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.609187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.609187 (E_RNA) where: Base-Base interactions energy: -392.356 where: short stacking energy: -146.036 Base-Backbone interact. energy: 1.435 local terms energy: -163.688228 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: -126.000 (S_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: 430 Temperature: 1.350000 Total energy: -677.646174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.646174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.646174 (E_RNA) where: Base-Base interactions energy: -388.203 where: short stacking energy: -154.145 Base-Backbone interact. energy: 1.776 local terms energy: -165.219522 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: -126.000 (S_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: -700.460704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.460704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.460704 (E_RNA) where: Base-Base interactions energy: -406.096 where: short stacking energy: -159.642 Base-Backbone interact. energy: 0.805 local terms energy: -169.169779 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: -126.000 (S_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: 431 Temperature: 0.950000 Total energy: -686.888572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.888572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.888572 (E_RNA) where: Base-Base interactions energy: -396.077 where: short stacking energy: -153.329 Base-Backbone interact. energy: 1.471 local terms energy: -166.282746 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: -126.000 (S_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: 431 Temperature: 1.000000 Total energy: -687.178011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.178011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.178011 (E_RNA) where: Base-Base interactions energy: -395.007 where: short stacking energy: -155.357 Base-Backbone interact. energy: 1.454 local terms energy: -167.625210 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: -126.000 (S_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: -699.697036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.697036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.697036 (E_RNA) where: Base-Base interactions energy: -407.911 where: short stacking energy: -156.272 Base-Backbone interact. energy: 0.805 local terms energy: -166.591288 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: -126.000 (S_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: 431 Temperature: 1.100000 Total energy: -691.770814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.770814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.770814 (E_RNA) where: Base-Base interactions energy: -408.475 where: short stacking energy: -156.386 Base-Backbone interact. energy: 1.435 local terms energy: -158.731001 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -9.980 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -685.632707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.632707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.632707 (E_RNA) where: Base-Base interactions energy: -396.831 where: short stacking energy: -144.421 Base-Backbone interact. energy: 1.364 local terms energy: -164.165542 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -682.538217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.538217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.538217 (E_RNA) where: Base-Base interactions energy: -396.921 where: short stacking energy: -157.276 Base-Backbone interact. energy: 1.442 local terms energy: -161.060155 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: -126.000 (S_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: 431 Temperature: 1.250000 Total energy: -677.340240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.340240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.340240 (E_RNA) where: Base-Base interactions energy: -387.043 where: short stacking energy: -149.430 Base-Backbone interact. energy: 1.424 local terms energy: -165.720889 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -680.562016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.562016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.562016 (E_RNA) where: Base-Base interactions energy: -393.310 where: short stacking energy: -145.771 Base-Backbone interact. energy: 1.069 local terms energy: -162.321968 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: -126.000 (S_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: 431 Temperature: 1.350000 Total energy: -681.152057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.152057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.152057 (E_RNA) where: Base-Base interactions energy: -390.774 where: short stacking energy: -152.074 Base-Backbone interact. energy: 1.436 local terms energy: -165.813581 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: -126.000 (S_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: 432 Temperature: 0.900000 Total energy: -697.756551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.756551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.756551 (E_RNA) where: Base-Base interactions energy: -403.590 where: short stacking energy: -161.864 Base-Backbone interact. energy: 1.460 local terms energy: -169.627184 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: -126.000 (S_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: 432 Temperature: 0.950000 Total energy: -691.887298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.887298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.887298 (E_RNA) where: Base-Base interactions energy: -399.164 where: short stacking energy: -149.409 Base-Backbone interact. energy: 1.469 local terms energy: -168.192305 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -697.697876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.697876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.697876 (E_RNA) where: Base-Base interactions energy: -409.948 where: short stacking energy: -156.990 Base-Backbone interact. energy: 1.278 local terms energy: -163.028134 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: -126.000 (S_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: 432 Temperature: 1.050000 Total energy: -683.206545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.206545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.006545 (E_RNA) where: Base-Base interactions energy: -394.488 where: short stacking energy: -153.935 Base-Backbone interact. energy: 1.454 local terms energy: -165.973363 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -685.942837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.942837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.942837 (E_RNA) where: Base-Base interactions energy: -402.502 where: short stacking energy: -148.170 Base-Backbone interact. energy: 1.529 local terms energy: -158.969931 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -10.731 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: -126.000 (S_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: 432 Temperature: 1.150000 Total energy: -691.559065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.559065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.559065 (E_RNA) where: Base-Base interactions energy: -401.231 where: short stacking energy: -156.866 Base-Backbone interact. energy: 1.429 local terms energy: -165.756856 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: -126.000 (S_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: 432 Temperature: 1.200000 Total energy: -679.947453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.947453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.947453 (E_RNA) where: Base-Base interactions energy: -393.477 where: short stacking energy: -151.227 Base-Backbone interact. energy: 1.430 local terms energy: -161.900988 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -680.576617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.576617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.576617 (E_RNA) where: Base-Base interactions energy: -397.478 where: short stacking energy: -152.967 Base-Backbone interact. energy: 1.980 local terms energy: -159.078852 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -10.151 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: -126.000 (S_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: 432 Temperature: 1.300000 Total energy: -686.065560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.065560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.065560 (E_RNA) where: Base-Base interactions energy: -395.235 where: short stacking energy: -150.033 Base-Backbone interact. energy: 1.408 local terms energy: -166.238788 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -681.799483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.799483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.599483 (E_RNA) where: Base-Base interactions energy: -394.722 where: short stacking energy: -154.359 Base-Backbone interact. energy: 1.425 local terms energy: -164.302817 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -700.632031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.632031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.632031 (E_RNA) where: Base-Base interactions energy: -405.013 where: short stacking energy: -157.783 Base-Backbone interact. energy: 0.813 local terms energy: -170.432006 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -693.161530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.161530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.161530 (E_RNA) where: Base-Base interactions energy: -401.577 where: short stacking energy: -157.681 Base-Backbone interact. energy: 0.774 local terms energy: -166.358909 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: -126.000 (S_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: 433 Temperature: 1.000000 Total energy: -693.413978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.413978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.413978 (E_RNA) where: Base-Base interactions energy: -397.074 where: short stacking energy: -153.981 Base-Backbone interact. energy: 1.377 local terms energy: -171.716716 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: -126.000 (S_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: 433 Temperature: 1.050000 Total energy: -690.916361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.916361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.916361 (E_RNA) where: Base-Base interactions energy: -394.087 where: short stacking energy: -156.141 Base-Backbone interact. energy: 1.476 local terms energy: -172.305394 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -685.563091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.563091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.563091 (E_RNA) where: Base-Base interactions energy: -397.754 where: short stacking energy: -148.422 Base-Backbone interact. energy: 1.495 local terms energy: -163.303370 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -692.029614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.029614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.029614 (E_RNA) where: Base-Base interactions energy: -405.171 where: short stacking energy: -151.277 Base-Backbone interact. energy: 0.494 local terms energy: -161.352008 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: -126.000 (S_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: 433 Temperature: 1.200000 Total energy: -679.380119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.380119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.380119 (E_RNA) where: Base-Base interactions energy: -390.271 where: short stacking energy: -151.758 Base-Backbone interact. energy: 1.454 local terms energy: -164.563611 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: -126.000 (S_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: 433 Temperature: 1.250000 Total energy: -685.118946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.118946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.118946 (E_RNA) where: Base-Base interactions energy: -394.064 where: short stacking energy: -151.248 Base-Backbone interact. energy: 3.314 local terms energy: -168.369617 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -676.678209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.678209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.678209 (E_RNA) where: Base-Base interactions energy: -394.026 where: short stacking energy: -150.394 Base-Backbone interact. energy: 1.478 local terms energy: -158.129908 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -679.336507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.336507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.336507 (E_RNA) where: Base-Base interactions energy: -398.739 where: short stacking energy: -153.723 Base-Backbone interact. energy: 0.058 local terms energy: -154.655720 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -8.996 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -702.200919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.200919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.200919 (E_RNA) where: Base-Base interactions energy: -402.547 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.320 local terms energy: -173.333700 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -693.961290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.961290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.961290 (E_RNA) where: Base-Base interactions energy: -403.005 where: short stacking energy: -156.277 Base-Backbone interact. energy: 0.548 local terms energy: -165.503941 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: -126.000 (S_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: 434 Temperature: 1.000000 Total energy: -691.966257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.966257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.966257 (E_RNA) where: Base-Base interactions energy: -400.667 where: short stacking energy: -148.713 Base-Backbone interact. energy: 1.422 local terms energy: -166.721663 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: -126.000 (S_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: 434 Temperature: 1.050000 Total energy: -697.586531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.586531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.586531 (E_RNA) where: Base-Base interactions energy: -407.941 where: short stacking energy: -155.677 Base-Backbone interact. energy: 1.795 local terms energy: -165.440262 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: -126.000 (S_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: 434 Temperature: 1.100000 Total energy: -694.931140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.931140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.931140 (E_RNA) where: Base-Base interactions energy: -412.278 where: short stacking energy: -151.361 Base-Backbone interact. energy: 0.692 local terms energy: -157.345153 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -10.175 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -685.383112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.383112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.383112 (E_RNA) where: Base-Base interactions energy: -393.799 where: short stacking energy: -156.408 Base-Backbone interact. energy: 0.611 local terms energy: -166.195221 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -692.974800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.974800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.974800 (E_RNA) where: Base-Base interactions energy: -404.700 where: short stacking energy: -156.188 Base-Backbone interact. energy: 2.347 local terms energy: -164.621522 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: -126.000 (S_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: 434 Temperature: 1.250000 Total energy: -674.470006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.470006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.470006 (E_RNA) where: Base-Base interactions energy: -392.151 where: short stacking energy: -154.406 Base-Backbone interact. energy: 2.253 local terms energy: -158.572193 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -676.687069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.687069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.687069 (E_RNA) where: Base-Base interactions energy: -388.690 where: short stacking energy: -145.039 Base-Backbone interact. energy: 1.272 local terms energy: -163.269190 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -670.969989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.969989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.969989 (E_RNA) where: Base-Base interactions energy: -389.483 where: short stacking energy: -149.533 Base-Backbone interact. energy: 1.461 local terms energy: -156.948102 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -697.910421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.910421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.910421 (E_RNA) where: Base-Base interactions energy: -403.249 where: short stacking energy: -159.854 Base-Backbone interact. energy: 1.493 local terms energy: -170.153868 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: -126.000 (S_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: 435 Temperature: 0.950000 Total energy: -691.630689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.630689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.630689 (E_RNA) where: Base-Base interactions energy: -399.721 where: short stacking energy: -149.810 Base-Backbone interact. energy: 1.369 local terms energy: -167.278103 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -697.210142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.210142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.210142 (E_RNA) where: Base-Base interactions energy: -406.944 where: short stacking energy: -160.143 Base-Backbone interact. energy: 1.458 local terms energy: -165.724269 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: -126.000 (S_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: 435 Temperature: 1.050000 Total energy: -684.474236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.474236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.474236 (E_RNA) where: Base-Base interactions energy: -400.805 where: short stacking energy: -154.621 Base-Backbone interact. energy: 1.642 local terms energy: -159.311096 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: -126.000 (S_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: 435 Temperature: 1.100000 Total energy: -691.302919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.302919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.302919 (E_RNA) where: Base-Base interactions energy: -401.705 where: short stacking energy: -156.554 Base-Backbone interact. energy: 1.413 local terms energy: -165.010558 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -11.496 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -44.249 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -699.512690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.512690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.312690 (E_RNA) where: Base-Base interactions energy: -405.091 where: short stacking energy: -152.067 Base-Backbone interact. energy: 1.438 local terms energy: -171.659459 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -681.525899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.525899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.525899 (E_RNA) where: Base-Base interactions energy: -396.278 where: short stacking energy: -152.956 Base-Backbone interact. energy: 1.420 local terms energy: -160.667463 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -689.534055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.534055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.534055 (E_RNA) where: Base-Base interactions energy: -404.554 where: short stacking energy: -149.697 Base-Backbone interact. energy: 2.200 local terms energy: -161.180433 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: -126.000 (S_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: 435 Temperature: 1.300000 Total energy: -668.038348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.038348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.038348 (E_RNA) where: Base-Base interactions energy: -386.649 where: short stacking energy: -146.182 Base-Backbone interact. energy: 1.610 local terms energy: -157.000165 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -678.311872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.311872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.311872 (E_RNA) where: Base-Base interactions energy: -388.776 where: short stacking energy: -148.057 Base-Backbone interact. energy: 1.571 local terms energy: -165.106514 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: -126.000 (S_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: 436 Temperature: 0.900000 Total energy: -706.167307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.167307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.167307 (E_RNA) where: Base-Base interactions energy: -409.223 where: short stacking energy: -159.577 Base-Backbone interact. energy: 2.522 local terms energy: -173.466936 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -694.593788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.593788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.593788 (E_RNA) where: Base-Base interactions energy: -400.009 where: short stacking energy: -153.562 Base-Backbone interact. energy: 1.961 local terms energy: -170.545558 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -698.412194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.412194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.412194 (E_RNA) where: Base-Base interactions energy: -401.181 where: short stacking energy: -156.498 Base-Backbone interact. energy: 1.415 local terms energy: -172.646360 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: -126.000 (S_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: 436 Temperature: 1.050000 Total energy: -691.658314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.658314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.658314 (E_RNA) where: Base-Base interactions energy: -400.198 where: short stacking energy: -153.626 Base-Backbone interact. energy: 1.424 local terms energy: -166.883985 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -699.259760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.259760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.259760 (E_RNA) where: Base-Base interactions energy: -403.245 where: short stacking energy: -158.898 Base-Backbone interact. energy: 1.125 local terms energy: -171.140007 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -689.160003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.160003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.160003 (E_RNA) where: Base-Base interactions energy: -396.359 where: short stacking energy: -156.195 Base-Backbone interact. energy: 1.460 local terms energy: -168.260570 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -691.980329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.980329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.980329 (E_RNA) where: Base-Base interactions energy: -396.693 where: short stacking energy: -151.989 Base-Backbone interact. energy: 0.398 local terms energy: -169.685293 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -686.380011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.380011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.380011 (E_RNA) where: Base-Base interactions energy: -398.367 where: short stacking energy: -150.139 Base-Backbone interact. energy: 0.743 local terms energy: -162.755853 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: -126.000 (S_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: 436 Temperature: 1.300000 Total energy: -684.984086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.984086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.984086 (E_RNA) where: Base-Base interactions energy: -401.014 where: short stacking energy: -155.801 Base-Backbone interact. energy: 1.464 local terms energy: -159.433568 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -12.129 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: -126.000 (S_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: 436 Temperature: 1.350000 Total energy: -682.373852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.373852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.173852 (E_RNA) where: Base-Base interactions energy: -395.705 where: short stacking energy: -154.884 Base-Backbone interact. energy: 3.064 local terms energy: -165.532505 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -704.685636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.685636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.685636 (E_RNA) where: Base-Base interactions energy: -407.082 where: short stacking energy: -159.485 Base-Backbone interact. energy: 1.370 local terms energy: -172.973636 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -697.768898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.768898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.768898 (E_RNA) where: Base-Base interactions energy: -406.606 where: short stacking energy: -156.984 Base-Backbone interact. energy: 1.016 local terms energy: -166.179479 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: -126.000 (S_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: 437 Temperature: 1.000000 Total energy: -683.832952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.832952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.832952 (E_RNA) where: Base-Base interactions energy: -396.673 where: short stacking energy: -152.555 Base-Backbone interact. energy: 1.464 local terms energy: -162.623688 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -696.332111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.332111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.332111 (E_RNA) where: Base-Base interactions energy: -402.291 where: short stacking energy: -160.371 Base-Backbone interact. energy: 0.365 local terms energy: -168.406333 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -686.329245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.329245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.329245 (E_RNA) where: Base-Base interactions energy: -395.586 where: short stacking energy: -146.274 Base-Backbone interact. energy: 1.438 local terms energy: -166.181107 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -694.494035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.494035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.494035 (E_RNA) where: Base-Base interactions energy: -400.352 where: short stacking energy: -156.546 Base-Backbone interact. energy: -1.211 local terms energy: -166.931297 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -688.801903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.801903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.801903 (E_RNA) where: Base-Base interactions energy: -397.219 where: short stacking energy: -158.211 Base-Backbone interact. energy: 1.446 local terms energy: -167.028799 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: -126.000 (S_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: 437 Temperature: 1.250000 Total energy: -677.512443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.512443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.512443 (E_RNA) where: Base-Base interactions energy: -388.718 where: short stacking energy: -155.413 Base-Backbone interact. energy: 1.478 local terms energy: -164.272906 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -689.098396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.098396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.098396 (E_RNA) where: Base-Base interactions energy: -401.371 where: short stacking energy: -159.678 Base-Backbone interact. energy: 1.428 local terms energy: -163.155297 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -10.789 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: -126.000 (S_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: 437 Temperature: 1.350000 Total energy: -671.631896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.631896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.631896 (E_RNA) where: Base-Base interactions energy: -386.838 where: short stacking energy: -142.388 Base-Backbone interact. energy: 1.265 local terms energy: -160.059126 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -699.057863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.057863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.057863 (E_RNA) where: Base-Base interactions energy: -409.683 where: short stacking energy: -157.290 Base-Backbone interact. energy: 1.014 local terms energy: -164.389313 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: -126.000 (S_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: 438 Temperature: 0.950000 Total energy: -706.370877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.370877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.370877 (E_RNA) where: Base-Base interactions energy: -411.052 where: short stacking energy: -161.091 Base-Backbone interact. energy: 1.202 local terms energy: -170.521022 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -697.025889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.025889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.025889 (E_RNA) where: Base-Base interactions energy: -405.088 where: short stacking energy: -148.354 Base-Backbone interact. energy: 1.418 local terms energy: -167.356273 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -685.849382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.849382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.849382 (E_RNA) where: Base-Base interactions energy: -393.310 where: short stacking energy: -150.012 Base-Backbone interact. energy: 1.454 local terms energy: -167.993344 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -692.837829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.837829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.837829 (E_RNA) where: Base-Base interactions energy: -403.176 where: short stacking energy: -158.520 Base-Backbone interact. energy: 1.420 local terms energy: -165.081996 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -690.001190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.001190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.001190 (E_RNA) where: Base-Base interactions energy: -400.732 where: short stacking energy: -153.878 Base-Backbone interact. energy: 1.401 local terms energy: -164.670567 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: -126.000 (S_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: 438 Temperature: 1.200000 Total energy: -675.909219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.909219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.909219 (E_RNA) where: Base-Base interactions energy: -391.957 where: short stacking energy: -148.877 Base-Backbone interact. energy: 1.421 local terms energy: -159.373466 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -688.428976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.428976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.428976 (E_RNA) where: Base-Base interactions energy: -396.005 where: short stacking energy: -156.329 Base-Backbone interact. energy: 1.452 local terms energy: -167.875762 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -675.667082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.667082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.667082 (E_RNA) where: Base-Base interactions energy: -390.959 where: short stacking energy: -147.986 Base-Backbone interact. energy: 3.083 local terms energy: -161.791887 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -675.832838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.832838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.832838 (E_RNA) where: Base-Base interactions energy: -389.792 where: short stacking energy: -148.790 Base-Backbone interact. energy: 1.467 local terms energy: -161.508164 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -701.511694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.511694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.511694 (E_RNA) where: Base-Base interactions energy: -411.270 where: short stacking energy: -158.424 Base-Backbone interact. energy: 1.981 local terms energy: -166.222692 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: -126.000 (S_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: 439 Temperature: 0.950000 Total energy: -703.460414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.460414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.460414 (E_RNA) where: Base-Base interactions energy: -405.779 where: short stacking energy: -158.621 Base-Backbone interact. energy: 1.437 local terms energy: -173.119011 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -693.436267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.436267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.436267 (E_RNA) where: Base-Base interactions energy: -403.956 where: short stacking energy: -150.022 Base-Backbone interact. energy: 2.055 local terms energy: -165.535328 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: -126.000 (S_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: 439 Temperature: 1.050000 Total energy: -684.911453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.911453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.911453 (E_RNA) where: Base-Base interactions energy: -398.611 where: short stacking energy: -147.039 Base-Backbone interact. energy: 1.422 local terms energy: -161.722317 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -688.001064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.001064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.001064 (E_RNA) where: Base-Base interactions energy: -399.377 where: short stacking energy: -153.027 Base-Backbone interact. energy: 1.743 local terms energy: -164.367904 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: -126.000 (S_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: -692.690721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.690721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.690721 (E_RNA) where: Base-Base interactions energy: -404.996 where: short stacking energy: -151.718 Base-Backbone interact. energy: 1.415 local terms energy: -163.109474 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: -126.000 (S_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: -682.761206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.761206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.561206 (E_RNA) where: Base-Base interactions energy: -393.893 where: short stacking energy: -152.567 Base-Backbone interact. energy: 0.000 local terms energy: -164.669018 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -685.475943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.475943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.475943 (E_RNA) where: Base-Base interactions energy: -398.205 where: short stacking energy: -149.525 Base-Backbone interact. energy: 1.383 local terms energy: -162.654370 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -677.779581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.779581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.779581 (E_RNA) where: Base-Base interactions energy: -395.105 where: short stacking energy: -156.104 Base-Backbone interact. energy: 1.467 local terms energy: -158.142192 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -675.329072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.329072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.129072 (E_RNA) where: Base-Base interactions energy: -392.437 where: short stacking energy: -150.806 Base-Backbone interact. energy: 0.659 local terms energy: -159.351754 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -704.219938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.219938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.219938 (E_RNA) where: Base-Base interactions energy: -412.907 where: short stacking energy: -157.615 Base-Backbone interact. energy: 0.453 local terms energy: -165.765843 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -700.840506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.840506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.840506 (E_RNA) where: Base-Base interactions energy: -406.859 where: short stacking energy: -160.328 Base-Backbone interact. energy: 1.432 local terms energy: -169.412905 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -694.866080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.866080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.866080 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -155.884 Base-Backbone interact. energy: 1.448 local terms energy: -169.723673 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: -126.000 (S_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: -694.699371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.699371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.699371 (E_RNA) where: Base-Base interactions energy: -402.469 where: short stacking energy: -157.038 Base-Backbone interact. energy: 1.844 local terms energy: -168.074187 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -692.995573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.995573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.995573 (E_RNA) where: Base-Base interactions energy: -402.510 where: short stacking energy: -159.497 Base-Backbone interact. energy: 1.333 local terms energy: -165.818744 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -689.671515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.671515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.671515 (E_RNA) where: Base-Base interactions energy: -395.165 where: short stacking energy: -153.862 Base-Backbone interact. energy: 1.429 local terms energy: -169.935398 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -685.350259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.350259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.350259 (E_RNA) where: Base-Base interactions energy: -401.324 where: short stacking energy: -152.217 Base-Backbone interact. energy: 4.142 local terms energy: -162.167804 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: -126.000 (S_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: -686.337550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.337550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.337550 (E_RNA) where: Base-Base interactions energy: -398.563 where: short stacking energy: -157.499 Base-Backbone interact. energy: 1.766 local terms energy: -163.540123 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -686.642553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.642553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.642553 (E_RNA) where: Base-Base interactions energy: -394.388 where: short stacking energy: -151.424 Base-Backbone interact. energy: 1.950 local terms energy: -168.205212 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -682.656091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.656091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.656091 (E_RNA) where: Base-Base interactions energy: -399.743 where: short stacking energy: -148.222 Base-Backbone interact. energy: 2.053 local terms energy: -158.966348 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: -126.000 (S_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: 441 Temperature: 0.900000 Total energy: -703.243669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.243669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.243669 (E_RNA) where: Base-Base interactions energy: -410.725 where: short stacking energy: -157.274 Base-Backbone interact. energy: 1.421 local terms energy: -167.939944 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: -126.000 (S_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: 441 Temperature: 0.950000 Total energy: -698.894414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.894414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.894414 (E_RNA) where: Base-Base interactions energy: -406.887 where: short stacking energy: -151.526 Base-Backbone interact. energy: 1.609 local terms energy: -167.616456 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -695.974662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.974662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.974662 (E_RNA) where: Base-Base interactions energy: -404.119 where: short stacking energy: -159.269 Base-Backbone interact. energy: 1.319 local terms energy: -167.174729 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: -126.000 (S_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: 441 Temperature: 1.050000 Total energy: -695.565094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.565094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.565094 (E_RNA) where: Base-Base interactions energy: -402.478 where: short stacking energy: -146.730 Base-Backbone interact. energy: 1.162 local terms energy: -168.248383 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: -126.000 (S_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: 441 Temperature: 1.100000 Total energy: -688.096490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.096490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.096490 (E_RNA) where: Base-Base interactions energy: -400.681 where: short stacking energy: -153.033 Base-Backbone interact. energy: 1.453 local terms energy: -162.868750 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -687.607771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.607771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.607771 (E_RNA) where: Base-Base interactions energy: -395.258 where: short stacking energy: -156.071 Base-Backbone interact. energy: 1.686 local terms energy: -168.035851 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -690.262609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.262609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.262609 (E_RNA) where: Base-Base interactions energy: -398.708 where: short stacking energy: -153.174 Base-Backbone interact. energy: 0.516 local terms energy: -166.070703 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -11.539 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -670.637077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.637077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.637077 (E_RNA) where: Base-Base interactions energy: -393.197 where: short stacking energy: -140.830 Base-Backbone interact. energy: 1.103 local terms energy: -152.542769 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: -126.000 (S_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: 441 Temperature: 1.300000 Total energy: -680.499943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.499943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.499943 (E_RNA) where: Base-Base interactions energy: -390.335 where: short stacking energy: -153.473 Base-Backbone interact. energy: 1.214 local terms energy: -165.379031 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -674.898730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.898730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.898730 (E_RNA) where: Base-Base interactions energy: -390.396 where: short stacking energy: -152.142 Base-Backbone interact. energy: 2.067 local terms energy: -160.569533 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -11.980 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -693.099748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.099748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.099748 (E_RNA) where: Base-Base interactions energy: -397.081 where: short stacking energy: -151.609 Base-Backbone interact. energy: 1.616 local terms energy: -171.634332 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: -126.000 (S_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: 442 Temperature: 0.950000 Total energy: -700.383397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.383397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.383397 (E_RNA) where: Base-Base interactions energy: -411.138 where: short stacking energy: -157.947 Base-Backbone interact. energy: 1.457 local terms energy: -164.702393 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -699.984804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.984804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.984804 (E_RNA) where: Base-Base interactions energy: -408.778 where: short stacking energy: -152.901 Base-Backbone interact. energy: 1.360 local terms energy: -166.566485 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -694.112569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.112569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.112569 (E_RNA) where: Base-Base interactions energy: -398.510 where: short stacking energy: -158.318 Base-Backbone interact. energy: 1.431 local terms energy: -171.033665 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: -126.000 (S_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: 442 Temperature: 1.100000 Total energy: -693.963791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.963791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.963791 (E_RNA) where: Base-Base interactions energy: -406.753 where: short stacking energy: -153.739 Base-Backbone interact. energy: 1.853 local terms energy: -163.064108 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: -126.000 (S_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: 442 Temperature: 1.150000 Total energy: -684.658621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.658621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.658621 (E_RNA) where: Base-Base interactions energy: -395.489 where: short stacking energy: -152.996 Base-Backbone interact. energy: 1.472 local terms energy: -164.641909 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -695.459336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.459336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.459336 (E_RNA) where: Base-Base interactions energy: -402.328 where: short stacking energy: -156.159 Base-Backbone interact. energy: 1.378 local terms energy: -168.509916 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -677.332479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.332479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.332479 (E_RNA) where: Base-Base interactions energy: -395.979 where: short stacking energy: -145.295 Base-Backbone interact. energy: 1.440 local terms energy: -156.793991 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -682.199134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.199134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.999134 (E_RNA) where: Base-Base interactions energy: -395.668 where: short stacking energy: -155.272 Base-Backbone interact. energy: 1.262 local terms energy: -163.593260 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -683.708549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.708549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.708549 (E_RNA) where: Base-Base interactions energy: -393.989 where: short stacking energy: -149.721 Base-Backbone interact. energy: 1.416 local terms energy: -165.135744 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -699.456036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.456036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.456036 (E_RNA) where: Base-Base interactions energy: -406.217 where: short stacking energy: -149.526 Base-Backbone interact. energy: 1.341 local terms energy: -168.580011 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -699.699794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.699794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.699794 (E_RNA) where: Base-Base interactions energy: -408.031 where: short stacking energy: -158.745 Base-Backbone interact. energy: 1.409 local terms energy: -167.078492 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: -126.000 (S_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: 443 Temperature: 1.000000 Total energy: -700.818873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.818873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.818873 (E_RNA) where: Base-Base interactions energy: -408.045 where: short stacking energy: -156.363 Base-Backbone interact. energy: 1.101 local terms energy: -167.874758 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -697.008809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.008809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.008809 (E_RNA) where: Base-Base interactions energy: -407.907 where: short stacking energy: -149.733 Base-Backbone interact. energy: 1.386 local terms energy: -164.487501 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -12.024 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: -126.000 (S_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: -683.228999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.228999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.228999 (E_RNA) where: Base-Base interactions energy: -396.809 where: short stacking energy: -148.434 Base-Backbone interact. energy: 1.411 local terms energy: -161.831577 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -683.267517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.267517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.267517 (E_RNA) where: Base-Base interactions energy: -393.373 where: short stacking energy: -150.417 Base-Backbone interact. energy: 1.393 local terms energy: -165.288285 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -675.089466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.089466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.089466 (E_RNA) where: Base-Base interactions energy: -388.045 where: short stacking energy: -154.447 Base-Backbone interact. energy: 1.035 local terms energy: -162.079100 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -687.569075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.569075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.569075 (E_RNA) where: Base-Base interactions energy: -400.674 where: short stacking energy: -149.614 Base-Backbone interact. energy: 1.322 local terms energy: -162.216972 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -673.388058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.388058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.388058 (E_RNA) where: Base-Base interactions energy: -393.061 where: short stacking energy: -142.908 Base-Backbone interact. energy: 1.464 local terms energy: -155.791453 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -12.776 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: -126.000 (S_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: 443 Temperature: 1.350000 Total energy: -670.253393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.253393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.253393 (E_RNA) where: Base-Base interactions energy: -385.233 where: short stacking energy: -146.879 Base-Backbone interact. energy: 0.309 local terms energy: -159.329244 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -700.300952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.300952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.300952 (E_RNA) where: Base-Base interactions energy: -406.367 where: short stacking energy: -159.711 Base-Backbone interact. energy: 0.470 local terms energy: -168.403829 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: -126.000 (S_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: 444 Temperature: 0.950000 Total energy: -697.892438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.892438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.892438 (E_RNA) where: Base-Base interactions energy: -409.558 where: short stacking energy: -148.966 Base-Backbone interact. energy: 1.676 local terms energy: -164.011402 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -697.777335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.777335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.777335 (E_RNA) where: Base-Base interactions energy: -411.389 where: short stacking energy: -157.149 Base-Backbone interact. energy: 1.433 local terms energy: -161.821139 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: -126.000 (S_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: 444 Temperature: 1.050000 Total energy: -694.839073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.839073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.839073 (E_RNA) where: Base-Base interactions energy: -412.983 where: short stacking energy: -153.922 Base-Backbone interact. energy: 1.380 local terms energy: -157.235346 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -685.262315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.262315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.262315 (E_RNA) where: Base-Base interactions energy: -399.583 where: short stacking energy: -146.528 Base-Backbone interact. energy: 1.422 local terms energy: -161.101226 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -680.774097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.774097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.774097 (E_RNA) where: Base-Base interactions energy: -392.088 where: short stacking energy: -148.322 Base-Backbone interact. energy: 1.328 local terms energy: -164.015023 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -679.815849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.815849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.815849 (E_RNA) where: Base-Base interactions energy: -392.541 where: short stacking energy: -149.087 Base-Backbone interact. energy: 1.420 local terms energy: -162.694990 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -675.965103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.965103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.965103 (E_RNA) where: Base-Base interactions energy: -391.869 where: short stacking energy: -152.263 Base-Backbone interact. energy: 1.445 local terms energy: -159.541319 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: -126.000 (S_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: 444 Temperature: 1.300000 Total energy: -681.452971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.452971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.452971 (E_RNA) where: Base-Base interactions energy: -393.968 where: short stacking energy: -148.500 Base-Backbone interact. energy: 1.404 local terms energy: -162.889007 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -676.738102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.738102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.738102 (E_RNA) where: Base-Base interactions energy: -388.522 where: short stacking energy: -146.814 Base-Backbone interact. energy: 1.412 local terms energy: -163.628226 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -703.822769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.822769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.822769 (E_RNA) where: Base-Base interactions energy: -409.208 where: short stacking energy: -154.664 Base-Backbone interact. energy: 0.732 local terms energy: -169.346900 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -689.373607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.373607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.373607 (E_RNA) where: Base-Base interactions energy: -395.457 where: short stacking energy: -151.886 Base-Backbone interact. energy: 1.343 local terms energy: -169.259313 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -695.238014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.238014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.238014 (E_RNA) where: Base-Base interactions energy: -403.628 where: short stacking energy: -160.308 Base-Backbone interact. energy: 1.437 local terms energy: -167.046931 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -695.862437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.862437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.862437 (E_RNA) where: Base-Base interactions energy: -397.376 where: short stacking energy: -156.147 Base-Backbone interact. energy: 1.402 local terms energy: -173.888885 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: -126.000 (S_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: 445 Temperature: 1.100000 Total energy: -685.606420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.606420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.606420 (E_RNA) where: Base-Base interactions energy: -392.054 where: short stacking energy: -153.980 Base-Backbone interact. energy: 1.474 local terms energy: -169.026762 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -684.482641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.482641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.482641 (E_RNA) where: Base-Base interactions energy: -396.004 where: short stacking energy: -147.909 Base-Backbone interact. energy: 1.422 local terms energy: -163.900398 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -678.892644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.892644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.892644 (E_RNA) where: Base-Base interactions energy: -389.594 where: short stacking energy: -152.182 Base-Backbone interact. energy: 1.758 local terms energy: -165.056801 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -689.299579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.299579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.299579 (E_RNA) where: Base-Base interactions energy: -397.457 where: short stacking energy: -155.740 Base-Backbone interact. energy: 1.409 local terms energy: -167.251871 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: -126.000 (S_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: 445 Temperature: 1.300000 Total energy: -690.143000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.143000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.143000 (E_RNA) where: Base-Base interactions energy: -401.753 where: short stacking energy: -156.171 Base-Backbone interact. energy: 1.453 local terms energy: -163.842330 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -678.377208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.377208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.377208 (E_RNA) where: Base-Base interactions energy: -384.616 where: short stacking energy: -150.537 Base-Backbone interact. energy: 1.389 local terms energy: -169.150004 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -695.462511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.462511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.462511 (E_RNA) where: Base-Base interactions energy: -402.565 where: short stacking energy: -159.082 Base-Backbone interact. energy: -1.904 local terms energy: -164.993711 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -705.218762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.218762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.218762 (E_RNA) where: Base-Base interactions energy: -412.411 where: short stacking energy: -156.324 Base-Backbone interact. energy: 0.559 local terms energy: -167.365964 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -13.049 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: -126.000 (S_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: 446 Temperature: 1.000000 Total energy: -690.460140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.460140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.460140 (E_RNA) where: Base-Base interactions energy: -394.623 where: short stacking energy: -152.571 Base-Backbone interact. energy: 0.346 local terms energy: -170.183315 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -694.006145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.006145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.006145 (E_RNA) where: Base-Base interactions energy: -401.409 where: short stacking energy: -158.800 Base-Backbone interact. energy: 1.813 local terms energy: -168.410892 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -692.390995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.390995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.390995 (E_RNA) where: Base-Base interactions energy: -400.380 where: short stacking energy: -153.503 Base-Backbone interact. energy: 1.350 local terms energy: -167.361220 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -689.387829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.387829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.387829 (E_RNA) where: Base-Base interactions energy: -398.432 where: short stacking energy: -155.169 Base-Backbone interact. energy: 1.399 local terms energy: -166.354877 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -684.976430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.976430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.776430 (E_RNA) where: Base-Base interactions energy: -397.501 where: short stacking energy: -148.976 Base-Backbone interact. energy: 1.497 local terms energy: -164.772517 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -683.403824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.403824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.403824 (E_RNA) where: Base-Base interactions energy: -394.310 where: short stacking energy: -152.677 Base-Backbone interact. energy: 1.456 local terms energy: -164.549490 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: -126.000 (S_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: 446 Temperature: 1.300000 Total energy: -686.976579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.976579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.976579 (E_RNA) where: Base-Base interactions energy: -401.667 where: short stacking energy: -157.389 Base-Backbone interact. energy: 1.406 local terms energy: -160.715609 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -679.508357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.508357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.508357 (E_RNA) where: Base-Base interactions energy: -396.658 where: short stacking energy: -151.596 Base-Backbone interact. energy: 0.632 local terms energy: -157.481733 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -687.511763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.511763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.311763 (E_RNA) where: Base-Base interactions energy: -398.073 where: short stacking energy: -152.902 Base-Backbone interact. energy: 1.362 local terms energy: -166.601170 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -694.493013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.493013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.493013 (E_RNA) where: Base-Base interactions energy: -406.973 where: short stacking energy: -155.567 Base-Backbone interact. energy: 1.065 local terms energy: -162.585573 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -692.985678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.985678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.985678 (E_RNA) where: Base-Base interactions energy: -403.490 where: short stacking energy: -154.966 Base-Backbone interact. energy: 1.270 local terms energy: -164.764932 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: -126.000 (S_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: 447 Temperature: 1.050000 Total energy: -691.328242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.328242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.328242 (E_RNA) where: Base-Base interactions energy: -401.510 where: short stacking energy: -149.463 Base-Backbone interact. energy: 1.337 local terms energy: -165.155193 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -692.458573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.458573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.458573 (E_RNA) where: Base-Base interactions energy: -401.405 where: short stacking energy: -158.705 Base-Backbone interact. energy: 1.468 local terms energy: -166.520712 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -693.209936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.209936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.209936 (E_RNA) where: Base-Base interactions energy: -400.157 where: short stacking energy: -157.295 Base-Backbone interact. energy: 1.414 local terms energy: -168.466664 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -694.204535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.204535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.204535 (E_RNA) where: Base-Base interactions energy: -401.684 where: short stacking energy: -156.509 Base-Backbone interact. energy: 2.900 local terms energy: -169.420431 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: -126.000 (S_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: 447 Temperature: 1.250000 Total energy: -678.735569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.735569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.735569 (E_RNA) where: Base-Base interactions energy: -387.857 where: short stacking energy: -151.213 Base-Backbone interact. energy: 0.691 local terms energy: -165.569818 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -678.308708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.308708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.108708 (E_RNA) where: Base-Base interactions energy: -387.773 where: short stacking energy: -142.942 Base-Backbone interact. energy: 1.962 local terms energy: -168.297561 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -675.463703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.463703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.463703 (E_RNA) where: Base-Base interactions energy: -386.162 where: short stacking energy: -146.938 Base-Backbone interact. energy: 1.173 local terms energy: -164.475073 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: -126.000 (S_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: 448 Temperature: 0.900000 Total energy: -701.414738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.414738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.414738 (E_RNA) where: Base-Base interactions energy: -404.832 where: short stacking energy: -159.376 Base-Backbone interact. energy: 1.404 local terms energy: -171.986676 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -687.721020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.721020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.721020 (E_RNA) where: Base-Base interactions energy: -397.401 where: short stacking energy: -150.406 Base-Backbone interact. energy: 1.449 local terms energy: -165.769585 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: -126.000 (S_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: 448 Temperature: 1.000000 Total energy: -700.803549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.803549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.803549 (E_RNA) where: Base-Base interactions energy: -407.583 where: short stacking energy: -159.729 Base-Backbone interact. energy: 0.388 local terms energy: -167.608959 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: -126.000 (S_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: 448 Temperature: 1.050000 Total energy: -691.457143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.457143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.457143 (E_RNA) where: Base-Base interactions energy: -402.614 where: short stacking energy: -153.962 Base-Backbone interact. energy: 1.990 local terms energy: -164.833426 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: -126.000 (S_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: 448 Temperature: 1.100000 Total energy: -690.744985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.744985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.744985 (E_RNA) where: Base-Base interactions energy: -396.951 where: short stacking energy: -149.223 Base-Backbone interact. energy: 1.319 local terms energy: -169.112394 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -704.518219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.518219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.518219 (E_RNA) where: Base-Base interactions energy: -413.630 where: short stacking energy: -154.673 Base-Backbone interact. energy: 1.082 local terms energy: -165.970317 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: -126.000 (S_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: 448 Temperature: 1.200000 Total energy: -687.184812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.184812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.184812 (E_RNA) where: Base-Base interactions energy: -393.608 where: short stacking energy: -158.638 Base-Backbone interact. energy: 1.401 local terms energy: -168.978022 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -684.421090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.421090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.421090 (E_RNA) where: Base-Base interactions energy: -394.253 where: short stacking energy: -153.915 Base-Backbone interact. energy: 1.454 local terms energy: -165.622634 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -680.772533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.772533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.572533 (E_RNA) where: Base-Base interactions energy: -393.198 where: short stacking energy: -152.072 Base-Backbone interact. energy: 1.398 local terms energy: -164.772011 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -675.760661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.760661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.760661 (E_RNA) where: Base-Base interactions energy: -393.411 where: short stacking energy: -155.705 Base-Backbone interact. energy: 1.394 local terms energy: -157.743697 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: -126.000 (S_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: 449 Temperature: 0.900000 Total energy: -703.231465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.231465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.231465 (E_RNA) where: Base-Base interactions energy: -406.035 where: short stacking energy: -154.056 Base-Backbone interact. energy: 1.491 local terms energy: -172.686864 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: -126.000 (S_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: 449 Temperature: 0.950000 Total energy: -694.335503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.335503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.335503 (E_RNA) where: Base-Base interactions energy: -405.212 where: short stacking energy: -153.401 Base-Backbone interact. energy: 1.377 local terms energy: -164.500086 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -692.549402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.549402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.549402 (E_RNA) where: Base-Base interactions energy: -397.901 where: short stacking energy: -157.247 Base-Backbone interact. energy: 1.431 local terms energy: -170.078587 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -693.465418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.465418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.265418 (E_RNA) where: Base-Base interactions energy: -402.998 where: short stacking energy: -147.177 Base-Backbone interact. energy: 2.276 local terms energy: -168.543030 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -690.044977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.044977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.044977 (E_RNA) where: Base-Base interactions energy: -395.690 where: short stacking energy: -145.107 Base-Backbone interact. energy: 1.408 local terms energy: -169.763846 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -685.405912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.405912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.405912 (E_RNA) where: Base-Base interactions energy: -391.663 where: short stacking energy: -155.296 Base-Backbone interact. energy: -1.010 local terms energy: -166.732861 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -13.503 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: -126.000 (S_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: 449 Temperature: 1.200000 Total energy: -684.575544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.575544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.575544 (E_RNA) where: Base-Base interactions energy: -397.805 where: short stacking energy: -149.335 Base-Backbone interact. energy: 1.440 local terms energy: -162.210811 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -678.257265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.257265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.257265 (E_RNA) where: Base-Base interactions energy: -387.946 where: short stacking energy: -151.140 Base-Backbone interact. energy: 1.431 local terms energy: -165.742678 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -679.995440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.995440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.995440 (E_RNA) where: Base-Base interactions energy: -403.412 where: short stacking energy: -149.109 Base-Backbone interact. energy: 1.697 local terms energy: -152.280176 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -684.058567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.058567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.058567 (E_RNA) where: Base-Base interactions energy: -392.814 where: short stacking energy: -153.464 Base-Backbone interact. energy: 1.434 local terms energy: -166.678058 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: -126.000 (S_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: 450 Temperature: 0.900000 Total energy: -703.953237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.953237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.953237 (E_RNA) where: Base-Base interactions energy: -409.442 where: short stacking energy: -157.335 Base-Backbone interact. energy: 1.431 local terms energy: -169.942270 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: -126.000 (S_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: 450 Temperature: 0.950000 Total energy: -696.830889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.830889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.830889 (E_RNA) where: Base-Base interactions energy: -404.419 where: short stacking energy: -157.946 Base-Backbone interact. energy: 1.341 local terms energy: -167.752854 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -700.931576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.931576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.931576 (E_RNA) where: Base-Base interactions energy: -403.813 where: short stacking energy: -158.128 Base-Backbone interact. energy: 2.480 local terms energy: -173.598910 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -694.124941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.124941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.124941 (E_RNA) where: Base-Base interactions energy: -398.919 where: short stacking energy: -157.056 Base-Backbone interact. energy: 1.394 local terms energy: -170.600283 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: -126.000 (S_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: 450 Temperature: 1.100000 Total energy: -682.133379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.133379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.133379 (E_RNA) where: Base-Base interactions energy: -388.389 where: short stacking energy: -144.080 Base-Backbone interact. energy: 1.337 local terms energy: -169.081436 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -687.207831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.207831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.207831 (E_RNA) where: Base-Base interactions energy: -395.281 where: short stacking energy: -147.571 Base-Backbone interact. energy: 2.792 local terms energy: -168.718660 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -684.485510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.485510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.485510 (E_RNA) where: Base-Base interactions energy: -393.728 where: short stacking energy: -152.828 Base-Backbone interact. energy: 1.368 local terms energy: -166.125999 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: -126.000 (S_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: 450 Temperature: 1.250000 Total energy: -672.478696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.478696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.478696 (E_RNA) where: Base-Base interactions energy: -382.540 where: short stacking energy: -146.030 Base-Backbone interact. energy: 1.372 local terms energy: -165.311140 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -684.887887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.887887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.887887 (E_RNA) where: Base-Base interactions energy: -395.275 where: short stacking energy: -146.988 Base-Backbone interact. energy: 1.460 local terms energy: -165.073317 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -676.452269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.452269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.452269 (E_RNA) where: Base-Base interactions energy: -383.709 where: short stacking energy: -147.262 Base-Backbone interact. energy: 0.964 local terms energy: -167.706994 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: -126.000 (S_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: 451 Temperature: 0.900000 Total energy: -700.346949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.346949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.346949 (E_RNA) where: Base-Base interactions energy: -403.849 where: short stacking energy: -157.644 Base-Backbone interact. energy: 1.428 local terms energy: -171.925730 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -701.849902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.849902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.849902 (E_RNA) where: Base-Base interactions energy: -404.952 where: short stacking energy: -158.210 Base-Backbone interact. energy: 0.552 local terms energy: -171.449830 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: -126.000 (S_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: 451 Temperature: 1.000000 Total energy: -702.822985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.822985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.822985 (E_RNA) where: Base-Base interactions energy: -410.450 where: short stacking energy: -159.150 Base-Backbone interact. energy: 1.453 local terms energy: -167.825618 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: -126.000 (S_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: 451 Temperature: 1.050000 Total energy: -694.936520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.936520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.936520 (E_RNA) where: Base-Base interactions energy: -402.013 where: short stacking energy: -157.882 Base-Backbone interact. energy: 1.370 local terms energy: -168.293526 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -685.682444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.682444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.682444 (E_RNA) where: Base-Base interactions energy: -396.392 where: short stacking energy: -149.652 Base-Backbone interact. energy: 1.447 local terms energy: -164.737726 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -694.104517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.104517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.104517 (E_RNA) where: Base-Base interactions energy: -406.561 where: short stacking energy: -152.448 Base-Backbone interact. energy: 1.283 local terms energy: -162.826138 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -682.271506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.271506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.271506 (E_RNA) where: Base-Base interactions energy: -391.829 where: short stacking energy: -154.237 Base-Backbone interact. energy: 1.335 local terms energy: -165.777554 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -681.926556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.926556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.926556 (E_RNA) where: Base-Base interactions energy: -392.407 where: short stacking energy: -151.590 Base-Backbone interact. energy: 1.363 local terms energy: -164.882341 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -11.832 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: -126.000 (S_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: 451 Temperature: 1.300000 Total energy: -682.026231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.026231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.026231 (E_RNA) where: Base-Base interactions energy: -396.068 where: short stacking energy: -152.127 Base-Backbone interact. energy: 1.403 local terms energy: -161.362015 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -673.762944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.762944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.762944 (E_RNA) where: Base-Base interactions energy: -387.462 where: short stacking energy: -146.303 Base-Backbone interact. energy: 2.335 local terms energy: -162.636319 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -700.248137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.248137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.248137 (E_RNA) where: Base-Base interactions energy: -402.670 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.194 local terms energy: -171.383989 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: -126.000 (S_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: 452 Temperature: 0.950000 Total energy: -695.263811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.263811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.263811 (E_RNA) where: Base-Base interactions energy: -399.532 where: short stacking energy: -154.895 Base-Backbone interact. energy: 1.417 local terms energy: -171.148636 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -703.137653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.137653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.137653 (E_RNA) where: Base-Base interactions energy: -412.849 where: short stacking energy: -157.841 Base-Backbone interact. energy: 2.044 local terms energy: -166.332396 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -694.420017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.420017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.420017 (E_RNA) where: Base-Base interactions energy: -404.461 where: short stacking energy: -157.948 Base-Backbone interact. energy: 1.398 local terms energy: -165.357433 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -688.046101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.046101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.046101 (E_RNA) where: Base-Base interactions energy: -400.684 where: short stacking energy: -145.483 Base-Backbone interact. energy: 1.286 local terms energy: -162.647831 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -688.935521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.935521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.935521 (E_RNA) where: Base-Base interactions energy: -397.117 where: short stacking energy: -152.162 Base-Backbone interact. energy: 1.477 local terms energy: -167.294675 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -686.218818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.218818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.218818 (E_RNA) where: Base-Base interactions energy: -396.999 where: short stacking energy: -152.875 Base-Backbone interact. energy: 1.433 local terms energy: -164.652792 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -678.463044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.463044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.463044 (E_RNA) where: Base-Base interactions energy: -393.867 where: short stacking energy: -146.898 Base-Backbone interact. energy: 1.050 local terms energy: -159.646129 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -674.899347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.899347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.899347 (E_RNA) where: Base-Base interactions energy: -385.857 where: short stacking energy: -145.883 Base-Backbone interact. energy: 1.421 local terms energy: -164.463268 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: -126.000 (S_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: 452 Temperature: 1.350000 Total energy: -684.576567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.576567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.576567 (E_RNA) where: Base-Base interactions energy: -397.042 where: short stacking energy: -150.710 Base-Backbone interact. energy: 1.462 local terms energy: -162.996998 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -706.234676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.234676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.234676 (E_RNA) where: Base-Base interactions energy: -411.350 where: short stacking energy: -153.575 Base-Backbone interact. energy: 1.583 local terms energy: -170.467290 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -701.684086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.684086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.684086 (E_RNA) where: Base-Base interactions energy: -410.788 where: short stacking energy: -159.872 Base-Backbone interact. energy: 1.677 local terms energy: -166.572631 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: -126.000 (S_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: 453 Temperature: 1.000000 Total energy: -696.671023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.671023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.471023 (E_RNA) where: Base-Base interactions energy: -403.121 where: short stacking energy: -152.632 Base-Backbone interact. energy: 1.356 local terms energy: -170.705571 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -692.662107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.662107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.662107 (E_RNA) where: Base-Base interactions energy: -401.821 where: short stacking energy: -153.995 Base-Backbone interact. energy: 2.281 local terms energy: -167.121687 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -691.650594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.650594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.650594 (E_RNA) where: Base-Base interactions energy: -401.711 where: short stacking energy: -157.677 Base-Backbone interact. energy: 1.432 local terms energy: -165.371331 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -683.871866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.871866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.871866 (E_RNA) where: Base-Base interactions energy: -392.978 where: short stacking energy: -144.609 Base-Backbone interact. energy: 0.319 local terms energy: -165.213241 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -683.706174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.706174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.706174 (E_RNA) where: Base-Base interactions energy: -397.680 where: short stacking energy: -150.540 Base-Backbone interact. energy: 1.365 local terms energy: -161.390417 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -677.645581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.645581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.445581 (E_RNA) where: Base-Base interactions energy: -398.768 where: short stacking energy: -147.765 Base-Backbone interact. energy: 1.426 local terms energy: -156.103561 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -676.282445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.282445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.282445 (E_RNA) where: Base-Base interactions energy: -390.545 where: short stacking energy: -149.485 Base-Backbone interact. energy: 1.625 local terms energy: -161.363059 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: -126.000 (S_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: 453 Temperature: 1.350000 Total energy: -676.536210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.536210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.536210 (E_RNA) where: Base-Base interactions energy: -391.092 where: short stacking energy: -150.881 Base-Backbone interact. energy: 1.432 local terms energy: -160.876237 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -704.422707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.422707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.422707 (E_RNA) where: Base-Base interactions energy: -408.825 where: short stacking energy: -154.607 Base-Backbone interact. energy: 1.449 local terms energy: -171.046454 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: -126.000 (S_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: 454 Temperature: 0.950000 Total energy: -702.016837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.016837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.016837 (E_RNA) where: Base-Base interactions energy: -407.665 where: short stacking energy: -160.948 Base-Backbone interact. energy: 1.455 local terms energy: -169.807035 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -694.164077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.164077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.164077 (E_RNA) where: Base-Base interactions energy: -402.110 where: short stacking energy: -150.228 Base-Backbone interact. energy: 1.389 local terms energy: -167.442832 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: -126.000 (S_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: 454 Temperature: 1.050000 Total energy: -697.830369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.830369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.830369 (E_RNA) where: Base-Base interactions energy: -402.786 where: short stacking energy: -159.944 Base-Backbone interact. energy: 1.444 local terms energy: -170.488304 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -694.499098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.499098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.499098 (E_RNA) where: Base-Base interactions energy: -400.612 where: short stacking energy: -158.525 Base-Backbone interact. energy: 1.663 local terms energy: -169.550508 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -685.272623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.272623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.272623 (E_RNA) where: Base-Base interactions energy: -397.785 where: short stacking energy: -148.325 Base-Backbone interact. energy: 0.872 local terms energy: -162.359772 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -679.571804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.571804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.571804 (E_RNA) where: Base-Base interactions energy: -392.389 where: short stacking energy: -150.152 Base-Backbone interact. energy: 1.506 local terms energy: -162.689180 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -12.392 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -693.078089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.078089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.078089 (E_RNA) where: Base-Base interactions energy: -400.424 where: short stacking energy: -157.061 Base-Backbone interact. energy: 1.439 local terms energy: -168.092668 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: -126.000 (S_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: 454 Temperature: 1.300000 Total energy: -684.308531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.308531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.308531 (E_RNA) where: Base-Base interactions energy: -398.546 where: short stacking energy: -154.332 Base-Backbone interact. energy: 1.283 local terms energy: -161.045946 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: -126.000 (S_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: -675.088810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.088810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.088810 (E_RNA) where: Base-Base interactions energy: -387.046 where: short stacking energy: -147.045 Base-Backbone interact. energy: 1.431 local terms energy: -163.473822 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -700.175810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.175810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.175810 (E_RNA) where: Base-Base interactions energy: -409.235 where: short stacking energy: -159.459 Base-Backbone interact. energy: 0.804 local terms energy: -165.744310 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: -126.000 (S_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: 455 Temperature: 0.950000 Total energy: -701.732088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.732088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.732088 (E_RNA) where: Base-Base interactions energy: -408.839 where: short stacking energy: -158.416 Base-Backbone interact. energy: 1.439 local terms energy: -168.331824 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: -126.000 (S_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: 455 Temperature: 1.000000 Total energy: -697.883545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.883545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.883545 (E_RNA) where: Base-Base interactions energy: -405.728 where: short stacking energy: -153.273 Base-Backbone interact. energy: 1.448 local terms energy: -167.603360 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: -126.000 (S_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: 455 Temperature: 1.050000 Total energy: -691.231299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.231299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.231299 (E_RNA) where: Base-Base interactions energy: -402.437 where: short stacking energy: -152.809 Base-Backbone interact. energy: 1.353 local terms energy: -164.147471 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: -126.000 (S_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: 455 Temperature: 1.100000 Total energy: -684.128546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.128546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.128546 (E_RNA) where: Base-Base interactions energy: -392.729 where: short stacking energy: -147.482 Base-Backbone interact. energy: 1.453 local terms energy: -166.852232 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -44.410 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -682.582327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.582327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.582327 (E_RNA) where: Base-Base interactions energy: -393.472 where: short stacking energy: -147.629 Base-Backbone interact. energy: 1.447 local terms energy: -164.557334 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -680.582429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.582429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.582429 (E_RNA) where: Base-Base interactions energy: -390.465 where: short stacking energy: -147.711 Base-Backbone interact. energy: 1.462 local terms energy: -165.578879 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: -126.000 (S_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: -680.855052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.855052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.855052 (E_RNA) where: Base-Base interactions energy: -393.049 where: short stacking energy: -144.855 Base-Backbone interact. energy: 1.364 local terms energy: -163.169985 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -679.280097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.280097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.280097 (E_RNA) where: Base-Base interactions energy: -391.781 where: short stacking energy: -148.643 Base-Backbone interact. energy: 1.087 local terms energy: -162.585591 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: -126.000 (S_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: -678.860343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.860343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.860343 (E_RNA) where: Base-Base interactions energy: -390.605 where: short stacking energy: -153.002 Base-Backbone interact. energy: 2.627 local terms energy: -164.882264 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -701.201931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.201931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.201931 (E_RNA) where: Base-Base interactions energy: -407.131 where: short stacking energy: -155.096 Base-Backbone interact. energy: 1.390 local terms energy: -169.460569 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -703.580326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.580326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.580326 (E_RNA) where: Base-Base interactions energy: -407.305 where: short stacking energy: -161.011 Base-Backbone interact. energy: 0.004 local terms energy: -170.278965 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: -126.000 (S_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: 456 Temperature: 1.000000 Total energy: -694.025695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.025695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.025695 (E_RNA) where: Base-Base interactions energy: -400.197 where: short stacking energy: -156.206 Base-Backbone interact. energy: 1.129 local terms energy: -168.956889 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -693.103546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.103546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.103546 (E_RNA) where: Base-Base interactions energy: -400.623 where: short stacking energy: -157.235 Base-Backbone interact. energy: 1.945 local terms energy: -168.426103 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: -126.000 (S_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: 456 Temperature: 1.100000 Total energy: -691.839372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.839372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.839372 (E_RNA) where: Base-Base interactions energy: -400.815 where: short stacking energy: -155.608 Base-Backbone interact. energy: 1.357 local terms energy: -166.380663 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: -126.000 (S_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: 456 Temperature: 1.150000 Total energy: -681.224156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.224156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.224156 (E_RNA) where: Base-Base interactions energy: -391.902 where: short stacking energy: -152.898 Base-Backbone interact. energy: 1.487 local terms energy: -164.809758 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: -126.000 (S_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: -687.234441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.234441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.234441 (E_RNA) where: Base-Base interactions energy: -401.039 where: short stacking energy: -146.058 Base-Backbone interact. energy: 1.383 local terms energy: -161.578237 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -683.129276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.129276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.129276 (E_RNA) where: Base-Base interactions energy: -392.135 where: short stacking energy: -154.861 Base-Backbone interact. energy: 1.352 local terms energy: -166.346022 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -680.376158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.376158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.376158 (E_RNA) where: Base-Base interactions energy: -394.463 where: short stacking energy: -148.602 Base-Backbone interact. energy: 2.094 local terms energy: -162.007394 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -683.313827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.313827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.113827 (E_RNA) where: Base-Base interactions energy: -392.038 where: short stacking energy: -152.595 Base-Backbone interact. energy: 1.455 local terms energy: -168.530160 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -698.777654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.777654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.777654 (E_RNA) where: Base-Base interactions energy: -404.133 where: short stacking energy: -153.655 Base-Backbone interact. energy: 0.713 local terms energy: -169.357965 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: -126.000 (S_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: 457 Temperature: 0.950000 Total energy: -691.896004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.896004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.896004 (E_RNA) where: Base-Base interactions energy: -403.997 where: short stacking energy: -160.242 Base-Backbone interact. energy: 1.232 local terms energy: -163.131090 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -696.097743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.097743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.097743 (E_RNA) where: Base-Base interactions energy: -399.690 where: short stacking energy: -156.567 Base-Backbone interact. energy: 0.688 local terms energy: -171.095908 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: -126.000 (S_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: 457 Temperature: 1.050000 Total energy: -693.539524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.539524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.539524 (E_RNA) where: Base-Base interactions energy: -401.227 where: short stacking energy: -157.938 Base-Backbone interact. energy: 1.376 local terms energy: -167.688580 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: -126.000 (S_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: 457 Temperature: 1.100000 Total energy: -687.747549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.747549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.747549 (E_RNA) where: Base-Base interactions energy: -403.421 where: short stacking energy: -147.156 Base-Backbone interact. energy: 1.325 local terms energy: -159.651316 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -11.933 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: -126.000 (S_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: -683.053288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.053288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.053288 (E_RNA) where: Base-Base interactions energy: -395.596 where: short stacking energy: -151.169 Base-Backbone interact. energy: 2.012 local terms energy: -163.468497 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -678.128682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.128682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.128682 (E_RNA) where: Base-Base interactions energy: -395.438 where: short stacking energy: -150.032 Base-Backbone interact. energy: 2.159 local terms energy: -158.849679 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -684.173351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.173351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.173351 (E_RNA) where: Base-Base interactions energy: -394.445 where: short stacking energy: -155.178 Base-Backbone interact. energy: 1.445 local terms energy: -165.173988 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: -126.000 (S_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: -678.440371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.440371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.440371 (E_RNA) where: Base-Base interactions energy: -390.910 where: short stacking energy: -150.840 Base-Backbone interact. energy: 2.450 local terms energy: -163.980123 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -698.774202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.774202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.774202 (E_RNA) where: Base-Base interactions energy: -408.822 where: short stacking energy: -149.450 Base-Backbone interact. energy: 1.444 local terms energy: -165.396497 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: -126.000 (S_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: 458 Temperature: 0.900000 Total energy: -695.577333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.577333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.577333 (E_RNA) where: Base-Base interactions energy: -403.204 where: short stacking energy: -154.106 Base-Backbone interact. energy: 1.376 local terms energy: -167.750042 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -694.222544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.222544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.222544 (E_RNA) where: Base-Base interactions energy: -398.947 where: short stacking energy: -160.340 Base-Backbone interact. energy: 1.632 local terms energy: -170.907101 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: -126.000 (S_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: 458 Temperature: 1.000000 Total energy: -694.424360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.424360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.424360 (E_RNA) where: Base-Base interactions energy: -400.311 where: short stacking energy: -153.635 Base-Backbone interact. energy: 2.545 local terms energy: -170.657749 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -690.929197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.929197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.729197 (E_RNA) where: Base-Base interactions energy: -402.227 where: short stacking energy: -153.909 Base-Backbone interact. energy: 1.457 local terms energy: -165.959970 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -690.735984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.735984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.735984 (E_RNA) where: Base-Base interactions energy: -405.674 where: short stacking energy: -150.111 Base-Backbone interact. energy: 3.009 local terms energy: -162.070438 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -681.376134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.376134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.376134 (E_RNA) where: Base-Base interactions energy: -392.999 where: short stacking energy: -147.776 Base-Backbone interact. energy: 1.302 local terms energy: -163.679028 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -681.640860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.640860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.640860 (E_RNA) where: Base-Base interactions energy: -391.539 where: short stacking energy: -155.931 Base-Backbone interact. energy: 1.412 local terms energy: -165.514406 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -672.580946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.580946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.580946 (E_RNA) where: Base-Base interactions energy: -388.987 where: short stacking energy: -145.033 Base-Backbone interact. energy: 1.429 local terms energy: -159.023320 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: -126.000 (S_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: 458 Temperature: 1.300000 Total energy: -687.427330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.427330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.427330 (E_RNA) where: Base-Base interactions energy: -397.540 where: short stacking energy: -154.147 Base-Backbone interact. energy: 1.448 local terms energy: -165.335326 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -44.255 Dist. restrs. and SS energy: -126.000 (S_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: 458 Temperature: 1.350000 Total energy: -679.970647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.970647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.970647 (E_RNA) where: Base-Base interactions energy: -385.010 where: short stacking energy: -149.284 Base-Backbone interact. energy: 0.768 local terms energy: -169.729002 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: -126.000 (S_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: 459 Temperature: 0.900000 Total energy: -693.750743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.750743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.750743 (E_RNA) where: Base-Base interactions energy: -399.778 where: short stacking energy: -156.461 Base-Backbone interact. energy: 1.412 local terms energy: -169.384925 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: -126.000 (S_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: 459 Temperature: 0.950000 Total energy: -700.491732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.491732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.491732 (E_RNA) where: Base-Base interactions energy: -406.581 where: short stacking energy: -156.576 Base-Backbone interact. energy: 1.444 local terms energy: -169.354199 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -684.972039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.972039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.972039 (E_RNA) where: Base-Base interactions energy: -396.672 where: short stacking energy: -149.941 Base-Backbone interact. energy: 1.403 local terms energy: -163.703496 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -690.901970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.901970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.901970 (E_RNA) where: Base-Base interactions energy: -404.972 where: short stacking energy: -157.350 Base-Backbone interact. energy: 2.322 local terms energy: -162.251364 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -693.880243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.880243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.880243 (E_RNA) where: Base-Base interactions energy: -399.521 where: short stacking energy: -157.844 Base-Backbone interact. energy: 1.449 local terms energy: -169.808219 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -685.408814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.408814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.208814 (E_RNA) where: Base-Base interactions energy: -398.980 where: short stacking energy: -156.282 Base-Backbone interact. energy: 0.847 local terms energy: -163.076202 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -684.247956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.247956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.247956 (E_RNA) where: Base-Base interactions energy: -392.973 where: short stacking energy: -154.231 Base-Backbone interact. energy: 2.041 local terms energy: -167.315883 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -675.523806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.523806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.523806 (E_RNA) where: Base-Base interactions energy: -387.706 where: short stacking energy: -147.608 Base-Backbone interact. energy: 1.449 local terms energy: -163.266486 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -686.571384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.571384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.571384 (E_RNA) where: Base-Base interactions energy: -393.806 where: short stacking energy: -151.787 Base-Backbone interact. energy: 1.409 local terms energy: -168.174384 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: -126.000 (S_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: 459 Temperature: 1.350000 Total energy: -680.379017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.379017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.379017 (E_RNA) where: Base-Base interactions energy: -393.199 where: short stacking energy: -147.151 Base-Backbone interact. energy: 1.115 local terms energy: -162.295679 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: -126.000 (S_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: 460 Temperature: 0.900000 Total energy: -688.909984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.909984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.909984 (E_RNA) where: Base-Base interactions energy: -398.888 where: short stacking energy: -155.343 Base-Backbone interact. energy: 1.428 local terms energy: -165.449474 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: -126.000 (S_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: 460 Temperature: 0.950000 Total energy: -700.372848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.372848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.372848 (E_RNA) where: Base-Base interactions energy: -406.188 where: short stacking energy: -150.271 Base-Backbone interact. energy: 3.061 local terms energy: -171.246151 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -695.211344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.211344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.211344 (E_RNA) where: Base-Base interactions energy: -408.971 where: short stacking energy: -158.564 Base-Backbone interact. energy: 2.158 local terms energy: -162.398511 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: -126.000 (S_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: 460 Temperature: 1.050000 Total energy: -692.165910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.165910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.165910 (E_RNA) where: Base-Base interactions energy: -400.777 where: short stacking energy: -151.888 Base-Backbone interact. energy: 0.902 local terms energy: -166.291509 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: -126.000 (S_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: 460 Temperature: 1.100000 Total energy: -685.373861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.373861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.373861 (E_RNA) where: Base-Base interactions energy: -396.712 where: short stacking energy: -154.208 Base-Backbone interact. energy: 1.461 local terms energy: -164.123233 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -682.622211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.622211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.622211 (E_RNA) where: Base-Base interactions energy: -397.396 where: short stacking energy: -151.490 Base-Backbone interact. energy: 0.943 local terms energy: -160.168988 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -687.568791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.568791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.568791 (E_RNA) where: Base-Base interactions energy: -404.917 where: short stacking energy: -148.896 Base-Backbone interact. energy: 1.447 local terms energy: -158.098797 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -6.872 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -670.182710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.182710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.182710 (E_RNA) where: Base-Base interactions energy: -392.964 where: short stacking energy: -154.526 Base-Backbone interact. energy: 1.420 local terms energy: -152.638914 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: -126.000 (S_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: 460 Temperature: 1.300000 Total energy: -684.789403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.789403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.789403 (E_RNA) where: Base-Base interactions energy: -392.087 where: short stacking energy: -152.036 Base-Backbone interact. energy: 1.460 local terms energy: -168.162499 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -678.902285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.902285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.902285 (E_RNA) where: Base-Base interactions energy: -396.736 where: short stacking energy: -145.827 Base-Backbone interact. energy: 1.655 local terms energy: -157.822127 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -11.730 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: -126.000 (S_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: 461 Temperature: 0.900000 Total energy: -691.356954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.356954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.356954 (E_RNA) where: Base-Base interactions energy: -403.917 where: short stacking energy: -153.095 Base-Backbone interact. energy: 1.378 local terms energy: -162.818779 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: -126.000 (S_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: 461 Temperature: 0.950000 Total energy: -701.945209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.945209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.945209 (E_RNA) where: Base-Base interactions energy: -409.581 where: short stacking energy: -153.714 Base-Backbone interact. energy: 1.143 local terms energy: -167.507700 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -697.082672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.082672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.882672 (E_RNA) where: Base-Base interactions energy: -403.467 where: short stacking energy: -156.108 Base-Backbone interact. energy: 1.403 local terms energy: -170.818050 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -695.822809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.822809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.822809 (E_RNA) where: Base-Base interactions energy: -406.399 where: short stacking energy: -150.737 Base-Backbone interact. energy: 1.445 local terms energy: -164.867923 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: -126.000 (S_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: 461 Temperature: 1.100000 Total energy: -688.118022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.118022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.118022 (E_RNA) where: Base-Base interactions energy: -400.100 where: short stacking energy: -147.403 Base-Backbone interact. energy: 1.853 local terms energy: -163.871225 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -686.415638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.415638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.415638 (E_RNA) where: Base-Base interactions energy: -400.326 where: short stacking energy: -157.762 Base-Backbone interact. energy: 2.392 local terms energy: -162.481929 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: -126.000 (S_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: 461 Temperature: 1.200000 Total energy: -673.929022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.929022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.929022 (E_RNA) where: Base-Base interactions energy: -386.091 where: short stacking energy: -146.084 Base-Backbone interact. energy: 1.623 local terms energy: -163.460340 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: -126.000 (S_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: 461 Temperature: 1.250000 Total energy: -690.090163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.090163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.090163 (E_RNA) where: Base-Base interactions energy: -395.851 where: short stacking energy: -151.522 Base-Backbone interact. energy: 1.057 local terms energy: -169.295822 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -677.344126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.344126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.344126 (E_RNA) where: Base-Base interactions energy: -392.321 where: short stacking energy: -142.341 Base-Backbone interact. energy: 1.391 local terms energy: -160.414717 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -681.628376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.628376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.628376 (E_RNA) where: Base-Base interactions energy: -392.248 where: short stacking energy: -150.210 Base-Backbone interact. energy: 0.229 local terms energy: -163.609780 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -699.437207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.437207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.437207 (E_RNA) where: Base-Base interactions energy: -403.292 where: short stacking energy: -155.611 Base-Backbone interact. energy: -0.797 local terms energy: -169.347848 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: -126.000 (S_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: 462 Temperature: 0.950000 Total energy: -695.606644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.606644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.606644 (E_RNA) where: Base-Base interactions energy: -404.180 where: short stacking energy: -157.542 Base-Backbone interact. energy: 1.452 local terms energy: -166.878596 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -701.975903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.975903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.975903 (E_RNA) where: Base-Base interactions energy: -406.088 where: short stacking energy: -156.957 Base-Backbone interact. energy: 1.204 local terms energy: -171.091969 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -695.247377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.247377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.247377 (E_RNA) where: Base-Base interactions energy: -403.242 where: short stacking energy: -156.341 Base-Backbone interact. energy: 1.427 local terms energy: -167.432251 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -689.995166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.995166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.995166 (E_RNA) where: Base-Base interactions energy: -395.550 where: short stacking energy: -156.983 Base-Backbone interact. energy: 1.481 local terms energy: -169.926293 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: -126.000 (S_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: 462 Temperature: 1.150000 Total energy: -689.460273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.460273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.460273 (E_RNA) where: Base-Base interactions energy: -400.276 where: short stacking energy: -155.089 Base-Backbone interact. energy: 1.421 local terms energy: -164.605247 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -687.839833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.839833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.839833 (E_RNA) where: Base-Base interactions energy: -395.798 where: short stacking energy: -159.304 Base-Backbone interact. energy: 1.472 local terms energy: -167.512953 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: -126.000 (S_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: 462 Temperature: 1.250000 Total energy: -680.766519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.766519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.766519 (E_RNA) where: Base-Base interactions energy: -391.389 where: short stacking energy: -148.088 Base-Backbone interact. energy: 1.477 local terms energy: -164.853940 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -687.249698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.249698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.249698 (E_RNA) where: Base-Base interactions energy: -397.757 where: short stacking energy: -148.958 Base-Backbone interact. energy: 1.385 local terms energy: -164.878295 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -683.021584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.021584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.821584 (E_RNA) where: Base-Base interactions energy: -397.328 where: short stacking energy: -147.710 Base-Backbone interact. energy: 1.439 local terms energy: -162.933553 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -696.815562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.815562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.815562 (E_RNA) where: Base-Base interactions energy: -399.891 where: short stacking energy: -155.061 Base-Backbone interact. energy: 1.483 local terms energy: -172.406769 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: -126.000 (S_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: 463 Temperature: 0.950000 Total energy: -697.953593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.953593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.953593 (E_RNA) where: Base-Base interactions energy: -403.540 where: short stacking energy: -158.135 Base-Backbone interact. energy: 1.445 local terms energy: -169.858197 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -698.704473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.704473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.704473 (E_RNA) where: Base-Base interactions energy: -405.479 where: short stacking energy: -160.725 Base-Backbone interact. energy: 1.451 local terms energy: -168.676715 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -693.383923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.383923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.383923 (E_RNA) where: Base-Base interactions energy: -396.895 where: short stacking energy: -157.166 Base-Backbone interact. energy: 1.436 local terms energy: -171.925010 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -691.497005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.497005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.497005 (E_RNA) where: Base-Base interactions energy: -396.134 where: short stacking energy: -151.981 Base-Backbone interact. energy: 1.439 local terms energy: -170.802082 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -690.716602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.716602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.716602 (E_RNA) where: Base-Base interactions energy: -398.260 where: short stacking energy: -155.952 Base-Backbone interact. energy: 0.564 local terms energy: -167.020839 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: -126.000 (S_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: -678.163997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.163997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.163997 (E_RNA) where: Base-Base interactions energy: -386.784 where: short stacking energy: -151.915 Base-Backbone interact. energy: 1.461 local terms energy: -166.840476 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -687.906471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.906471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.906471 (E_RNA) where: Base-Base interactions energy: -399.280 where: short stacking energy: -155.962 Base-Backbone interact. energy: 1.286 local terms energy: -163.912683 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: -126.000 (S_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: 463 Temperature: 1.300000 Total energy: -679.500249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.500249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.500249 (E_RNA) where: Base-Base interactions energy: -390.284 where: short stacking energy: -144.123 Base-Backbone interact. energy: 0.761 local terms energy: -163.977545 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -683.584013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.584013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.584013 (E_RNA) where: Base-Base interactions energy: -396.372 where: short stacking energy: -153.179 Base-Backbone interact. energy: 1.364 local terms energy: -162.575818 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -700.965566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.965566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.965566 (E_RNA) where: Base-Base interactions energy: -404.592 where: short stacking energy: -154.099 Base-Backbone interact. energy: 0.999 local terms energy: -171.371673 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: -126.000 (S_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: 464 Temperature: 0.950000 Total energy: -693.014296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.014296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.014296 (E_RNA) where: Base-Base interactions energy: -406.208 where: short stacking energy: -156.823 Base-Backbone interact. energy: 0.166 local terms energy: -160.971621 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -11.151 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -43.543 Dist. restrs. and SS energy: -126.000 (S_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: 464 Temperature: 1.000000 Total energy: -689.705658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.705658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.705658 (E_RNA) where: Base-Base interactions energy: -399.156 where: short stacking energy: -154.943 Base-Backbone interact. energy: 1.442 local terms energy: -165.991945 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: -126.000 (S_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: 464 Temperature: 1.050000 Total energy: -695.983256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.983256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.983256 (E_RNA) where: Base-Base interactions energy: -398.455 where: short stacking energy: -156.558 Base-Backbone interact. energy: 1.455 local terms energy: -172.983181 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -688.621955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.621955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.621955 (E_RNA) where: Base-Base interactions energy: -405.178 where: short stacking energy: -152.839 Base-Backbone interact. energy: 1.342 local terms energy: -158.786248 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: -126.000 (S_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: 464 Temperature: 1.150000 Total energy: -696.882311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.882311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.882311 (E_RNA) where: Base-Base interactions energy: -403.578 where: short stacking energy: -155.538 Base-Backbone interact. energy: 1.446 local terms energy: -168.750392 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -692.669768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.669768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.669768 (E_RNA) where: Base-Base interactions energy: -400.568 where: short stacking energy: -154.657 Base-Backbone interact. energy: 1.445 local terms energy: -167.547247 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: -126.000 (S_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: -677.758988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.758988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.758988 (E_RNA) where: Base-Base interactions energy: -384.597 where: short stacking energy: -150.931 Base-Backbone interact. energy: 1.420 local terms energy: -168.582289 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -690.083838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.083838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.083838 (E_RNA) where: Base-Base interactions energy: -400.760 where: short stacking energy: -153.323 Base-Backbone interact. energy: 1.379 local terms energy: -164.703370 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: -126.000 (S_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: 464 Temperature: 1.350000 Total energy: -685.786755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.786755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.786755 (E_RNA) where: Base-Base interactions energy: -399.700 where: short stacking energy: -154.487 Base-Backbone interact. energy: 1.463 local terms energy: -161.549732 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -699.213015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.213015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.213015 (E_RNA) where: Base-Base interactions energy: -403.319 where: short stacking energy: -155.760 Base-Backbone interact. energy: 1.434 local terms energy: -171.327848 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: -126.000 (S_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: 465 Temperature: 0.950000 Total energy: -693.508670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.508670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.508670 (E_RNA) where: Base-Base interactions energy: -402.330 where: short stacking energy: -149.257 Base-Backbone interact. energy: 2.695 local terms energy: -167.873679 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -697.313462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.313462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.313462 (E_RNA) where: Base-Base interactions energy: -404.833 where: short stacking energy: -155.708 Base-Backbone interact. energy: 0.750 local terms energy: -167.230757 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -12.913 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -695.495264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.495264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.495264 (E_RNA) where: Base-Base interactions energy: -408.517 where: short stacking energy: -153.044 Base-Backbone interact. energy: 2.047 local terms energy: -163.025433 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: -126.000 (S_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: 465 Temperature: 1.100000 Total energy: -695.292230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.292230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.292230 (E_RNA) where: Base-Base interactions energy: -403.438 where: short stacking energy: -158.767 Base-Backbone interact. energy: 1.443 local terms energy: -167.296605 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: -126.000 (S_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: 465 Temperature: 1.150000 Total energy: -691.024996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.024996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.024996 (E_RNA) where: Base-Base interactions energy: -398.039 where: short stacking energy: -158.737 Base-Backbone interact. energy: 1.406 local terms energy: -168.392908 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -685.768447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.768447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.768447 (E_RNA) where: Base-Base interactions energy: -391.143 where: short stacking energy: -149.605 Base-Backbone interact. energy: 1.270 local terms energy: -169.895658 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -686.531014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.531014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.531014 (E_RNA) where: Base-Base interactions energy: -397.221 where: short stacking energy: -153.768 Base-Backbone interact. energy: 1.034 local terms energy: -164.343910 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: -126.000 (S_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: -683.002105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.002105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.002105 (E_RNA) where: Base-Base interactions energy: -391.754 where: short stacking energy: -151.806 Base-Backbone interact. energy: 2.212 local terms energy: -167.460041 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: -126.000 (S_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: 465 Temperature: 1.350000 Total energy: -675.746178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.746178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.746178 (E_RNA) where: Base-Base interactions energy: -390.525 where: short stacking energy: -152.401 Base-Backbone interact. energy: 1.473 local terms energy: -160.694445 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -701.606253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.606253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.606253 (E_RNA) where: Base-Base interactions energy: -406.570 where: short stacking energy: -161.106 Base-Backbone interact. energy: 2.079 local terms energy: -171.115047 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: -126.000 (S_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: 466 Temperature: 0.950000 Total energy: -688.859739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.859739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.859739 (E_RNA) where: Base-Base interactions energy: -401.225 where: short stacking energy: -149.685 Base-Backbone interact. energy: 1.156 local terms energy: -162.790057 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -708.216757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.216757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.216757 (E_RNA) where: Base-Base interactions energy: -420.367 where: short stacking energy: -154.041 Base-Backbone interact. energy: 2.102 local terms energy: -163.951962 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -11.578 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: -126.000 (S_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: 466 Temperature: 1.050000 Total energy: -698.483043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.483043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.483043 (E_RNA) where: Base-Base interactions energy: -403.678 where: short stacking energy: -157.276 Base-Backbone interact. energy: 1.450 local terms energy: -170.255319 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: -126.000 (S_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: 466 Temperature: 1.100000 Total energy: -687.259966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.259966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.259966 (E_RNA) where: Base-Base interactions energy: -401.573 where: short stacking energy: -148.427 Base-Backbone interact. energy: 1.232 local terms energy: -160.919614 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -11.436 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: -126.000 (S_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: 466 Temperature: 1.150000 Total energy: -686.575658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.575658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.575658 (E_RNA) where: Base-Base interactions energy: -398.847 where: short stacking energy: -148.584 Base-Backbone interact. energy: 1.400 local terms energy: -163.129132 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -686.294815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.294815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.294815 (E_RNA) where: Base-Base interactions energy: -403.119 where: short stacking energy: -157.020 Base-Backbone interact. energy: 1.151 local terms energy: -158.326329 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -679.398077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.398077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.398077 (E_RNA) where: Base-Base interactions energy: -396.351 where: short stacking energy: -148.548 Base-Backbone interact. energy: 1.465 local terms energy: -158.512311 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: -126.000 (S_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: 466 Temperature: 1.300000 Total energy: -670.422771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.422771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.422771 (E_RNA) where: Base-Base interactions energy: -390.399 where: short stacking energy: -143.209 Base-Backbone interact. energy: 1.285 local terms energy: -155.308215 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: -126.000 (S_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: -684.868265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.868265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.868265 (E_RNA) where: Base-Base interactions energy: -396.291 where: short stacking energy: -154.877 Base-Backbone interact. energy: 1.405 local terms energy: -163.981906 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -7.598 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -706.177237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.177237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.177237 (E_RNA) where: Base-Base interactions energy: -414.087 where: short stacking energy: -150.535 Base-Backbone interact. energy: 1.401 local terms energy: -167.491018 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -713.035097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.035097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.035097 (E_RNA) where: Base-Base interactions energy: -423.334 where: short stacking energy: -154.325 Base-Backbone interact. energy: 2.398 local terms energy: -166.099127 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: -126.000 (S_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: 467 Temperature: 1.000000 Total energy: -681.743822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.743822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.743822 (E_RNA) where: Base-Base interactions energy: -390.430 where: short stacking energy: -153.867 Base-Backbone interact. energy: 1.402 local terms energy: -166.716512 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -696.617774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.617774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.617774 (E_RNA) where: Base-Base interactions energy: -407.167 where: short stacking energy: -151.887 Base-Backbone interact. energy: 1.371 local terms energy: -164.821543 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -696.087808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.087808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.087808 (E_RNA) where: Base-Base interactions energy: -406.284 where: short stacking energy: -153.975 Base-Backbone interact. energy: 1.441 local terms energy: -165.245134 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -682.182243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.182243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.182243 (E_RNA) where: Base-Base interactions energy: -392.373 where: short stacking energy: -154.018 Base-Backbone interact. energy: 1.402 local terms energy: -165.211254 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: -126.000 (S_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: 467 Temperature: 1.200000 Total energy: -681.908654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.908654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.908654 (E_RNA) where: Base-Base interactions energy: -393.697 where: short stacking energy: -152.755 Base-Backbone interact. energy: 1.445 local terms energy: -163.656428 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: -126.000 (S_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: 467 Temperature: 1.250000 Total energy: -685.947735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.947735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.947735 (E_RNA) where: Base-Base interactions energy: -392.621 where: short stacking energy: -149.050 Base-Backbone interact. energy: 1.415 local terms energy: -168.742224 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -685.783746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.783746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.783746 (E_RNA) where: Base-Base interactions energy: -397.539 where: short stacking energy: -154.002 Base-Backbone interact. energy: 0.789 local terms energy: -163.033968 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: -126.000 (S_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: -685.584143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.584143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.584143 (E_RNA) where: Base-Base interactions energy: -394.136 where: short stacking energy: -152.238 Base-Backbone interact. energy: -0.512 local terms energy: -164.935897 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: -126.000 (S_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: 468 Temperature: 0.900000 Total energy: -713.735415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.735415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.735415 (E_RNA) where: Base-Base interactions energy: -423.049 where: short stacking energy: -154.060 Base-Backbone interact. energy: 2.342 local terms energy: -167.027994 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: -126.000 (S_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: 468 Temperature: 0.950000 Total energy: -703.784408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.784408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.784408 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -150.384 Base-Backbone interact. energy: 2.114 local terms energy: -167.564011 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -696.478634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.478634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.478634 (E_RNA) where: Base-Base interactions energy: -401.208 where: short stacking energy: -160.025 Base-Backbone interact. energy: 0.944 local terms energy: -170.214096 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -690.878195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.878195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.878195 (E_RNA) where: Base-Base interactions energy: -398.471 where: short stacking energy: -157.821 Base-Backbone interact. energy: 1.433 local terms energy: -167.840757 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: -126.000 (S_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: 468 Temperature: 1.100000 Total energy: -700.869035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.869035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.869035 (E_RNA) where: Base-Base interactions energy: -405.472 where: short stacking energy: -154.476 Base-Backbone interact. energy: 1.366 local terms energy: -170.762948 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -689.303334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.303334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.303334 (E_RNA) where: Base-Base interactions energy: -402.520 where: short stacking energy: -150.616 Base-Backbone interact. energy: 0.923 local terms energy: -161.707162 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: -126.000 (S_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: 468 Temperature: 1.200000 Total energy: -691.239612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.239612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.239612 (E_RNA) where: Base-Base interactions energy: -405.355 where: short stacking energy: -155.882 Base-Backbone interact. energy: -0.565 local terms energy: -159.319297 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: -126.000 (S_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: 468 Temperature: 1.250000 Total energy: -683.152095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.152095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.152095 (E_RNA) where: Base-Base interactions energy: -398.348 where: short stacking energy: -147.044 Base-Backbone interact. energy: 0.920 local terms energy: -159.724198 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -7.841 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: -126.000 (S_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: -682.300518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.300518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.300518 (E_RNA) where: Base-Base interactions energy: -393.784 where: short stacking energy: -149.079 Base-Backbone interact. energy: 1.357 local terms energy: -163.873598 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -683.908578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.908578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.908578 (E_RNA) where: Base-Base interactions energy: -392.474 where: short stacking energy: -149.918 Base-Backbone interact. energy: 1.860 local terms energy: -167.294059 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: -126.000 (S_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: 469 Temperature: 0.900000 Total energy: -711.832746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.832746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.832746 (E_RNA) where: Base-Base interactions energy: -419.187 where: short stacking energy: -155.945 Base-Backbone interact. energy: 2.148 local terms energy: -168.794034 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -695.550220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.550220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.550220 (E_RNA) where: Base-Base interactions energy: -405.858 where: short stacking energy: -154.140 Base-Backbone interact. energy: 1.573 local terms energy: -165.265180 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: -126.000 (S_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: 469 Temperature: 1.000000 Total energy: -699.827461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.827461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.827461 (E_RNA) where: Base-Base interactions energy: -400.416 where: short stacking energy: -158.985 Base-Backbone interact. energy: 0.794 local terms energy: -174.205888 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: -126.000 (S_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: 469 Temperature: 1.050000 Total energy: -708.397622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.397622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.397622 (E_RNA) where: Base-Base interactions energy: -419.101 where: short stacking energy: -156.102 Base-Backbone interact. energy: 1.304 local terms energy: -164.600623 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -684.941296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.941296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.941296 (E_RNA) where: Base-Base interactions energy: -397.310 where: short stacking energy: -154.753 Base-Backbone interact. energy: 1.360 local terms energy: -162.991074 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -701.895020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.895020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.895020 (E_RNA) where: Base-Base interactions energy: -410.578 where: short stacking energy: -156.672 Base-Backbone interact. energy: 1.157 local terms energy: -166.473968 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -44.221 Dist. restrs. and SS energy: -126.000 (S_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: -683.881562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.881562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.881562 (E_RNA) where: Base-Base interactions energy: -395.980 where: short stacking energy: -146.520 Base-Backbone interact. energy: 1.656 local terms energy: -163.557582 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -11.991 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: -126.000 (S_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: -684.768622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.768622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.768622 (E_RNA) where: Base-Base interactions energy: -393.314 where: short stacking energy: -146.230 Base-Backbone interact. energy: 1.404 local terms energy: -166.859003 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: -126.000 (S_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: 469 Temperature: 1.300000 Total energy: -676.339625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.339625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.339625 (E_RNA) where: Base-Base interactions energy: -391.829 where: short stacking energy: -151.836 Base-Backbone interact. energy: 1.703 local terms energy: -160.213079 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -11.903 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -679.870427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.870427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.670427 (E_RNA) where: Base-Base interactions energy: -391.027 where: short stacking energy: -147.150 Base-Backbone interact. energy: 1.467 local terms energy: -166.110787 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -701.345154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.345154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.345154 (E_RNA) where: Base-Base interactions energy: -405.385 where: short stacking energy: -160.895 Base-Backbone interact. energy: 1.424 local terms energy: -171.384124 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: -126.000 (S_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: 470 Temperature: 0.950000 Total energy: -710.259339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.259339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.259339 (E_RNA) where: Base-Base interactions energy: -418.447 where: short stacking energy: -154.260 Base-Backbone interact. energy: 1.508 local terms energy: -167.320111 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: -126.000 (S_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: 470 Temperature: 1.000000 Total energy: -708.973977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.973977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.973977 (E_RNA) where: Base-Base interactions energy: -422.710 where: short stacking energy: -153.721 Base-Backbone interact. energy: 1.241 local terms energy: -161.504434 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: -126.000 (S_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: 470 Temperature: 1.050000 Total energy: -699.435689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.435689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.435689 (E_RNA) where: Base-Base interactions energy: -404.950 where: short stacking energy: -161.173 Base-Backbone interact. energy: 1.438 local terms energy: -169.923405 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: -126.000 (S_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: 470 Temperature: 1.100000 Total energy: -695.820010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.820010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.820010 (E_RNA) where: Base-Base interactions energy: -403.997 where: short stacking energy: -150.014 Base-Backbone interact. energy: 1.300 local terms energy: -167.123065 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -674.740330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.740330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.740330 (E_RNA) where: Base-Base interactions energy: -383.475 where: short stacking energy: -150.554 Base-Backbone interact. energy: 1.407 local terms energy: -166.671907 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: -126.000 (S_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: -689.815006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.815006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.815006 (E_RNA) where: Base-Base interactions energy: -395.720 where: short stacking energy: -147.501 Base-Backbone interact. energy: 1.224 local terms energy: -169.319374 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: -126.000 (S_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: -672.717060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.717060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.717060 (E_RNA) where: Base-Base interactions energy: -389.689 where: short stacking energy: -148.025 Base-Backbone interact. energy: 1.430 local terms energy: -158.458368 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -673.084173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.084173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.084173 (E_RNA) where: Base-Base interactions energy: -391.152 where: short stacking energy: -150.543 Base-Backbone interact. energy: 1.468 local terms energy: -157.399887 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: -126.000 (S_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: 470 Temperature: 1.350000 Total energy: -683.337598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.337598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.337598 (E_RNA) where: Base-Base interactions energy: -391.000 where: short stacking energy: -152.095 Base-Backbone interact. energy: 1.392 local terms energy: -167.729046 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -700.806995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.806995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.806995 (E_RNA) where: Base-Base interactions energy: -404.006 where: short stacking energy: -161.783 Base-Backbone interact. energy: 1.076 local terms energy: -171.877022 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -699.698351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.698351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.698351 (E_RNA) where: Base-Base interactions energy: -407.177 where: short stacking energy: -151.971 Base-Backbone interact. energy: 1.278 local terms energy: -167.799370 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -696.466833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.466833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.466833 (E_RNA) where: Base-Base interactions energy: -410.410 where: short stacking energy: -152.584 Base-Backbone interact. energy: 2.070 local terms energy: -162.127397 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: -126.000 (S_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: 471 Temperature: 1.050000 Total energy: -698.322829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.322829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.322829 (E_RNA) where: Base-Base interactions energy: -402.931 where: short stacking energy: -157.645 Base-Backbone interact. energy: 1.085 local terms energy: -170.477016 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: -126.000 (S_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: 471 Temperature: 1.100000 Total energy: -691.611847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.611847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.611847 (E_RNA) where: Base-Base interactions energy: -399.084 where: short stacking energy: -153.262 Base-Backbone interact. energy: 1.440 local terms energy: -167.968441 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: -126.000 (S_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: 471 Temperature: 1.150000 Total energy: -686.177822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.177822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.977822 (E_RNA) where: Base-Base interactions energy: -394.549 where: short stacking energy: -150.716 Base-Backbone interact. energy: 1.378 local terms energy: -168.807345 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -674.732562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.732562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.732562 (E_RNA) where: Base-Base interactions energy: -388.638 where: short stacking energy: -147.433 Base-Backbone interact. energy: 1.254 local terms energy: -161.348534 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -678.100827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.100827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.100827 (E_RNA) where: Base-Base interactions energy: -389.698 where: short stacking energy: -146.037 Base-Backbone interact. energy: 1.384 local terms energy: -163.787024 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: -126.000 (S_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: -674.111458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.111458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.111458 (E_RNA) where: Base-Base interactions energy: -391.039 where: short stacking energy: -150.736 Base-Backbone interact. energy: 0.681 local terms energy: -157.753922 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: -126.000 (S_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: 471 Temperature: 1.350000 Total energy: -674.622644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.622644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.622644 (E_RNA) where: Base-Base interactions energy: -392.016 where: short stacking energy: -148.035 Base-Backbone interact. energy: 1.587 local terms energy: -158.193364 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -11.963 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: -126.000 (S_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: 472 Temperature: 0.900000 Total energy: -697.749598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.749598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.749598 (E_RNA) where: Base-Base interactions energy: -404.888 where: short stacking energy: -151.745 Base-Backbone interact. energy: 0.884 local terms energy: -167.745628 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -698.356755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.356755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.356755 (E_RNA) where: Base-Base interactions energy: -403.084 where: short stacking energy: -153.685 Base-Backbone interact. energy: 1.068 local terms energy: -170.340620 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: -126.000 (S_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: 472 Temperature: 1.000000 Total energy: -700.568165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.568165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.568165 (E_RNA) where: Base-Base interactions energy: -404.337 where: short stacking energy: -153.643 Base-Backbone interact. energy: 0.488 local terms energy: -170.719133 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: -126.000 (S_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: 472 Temperature: 1.050000 Total energy: -700.328236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.328236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.328236 (E_RNA) where: Base-Base interactions energy: -412.004 where: short stacking energy: -152.897 Base-Backbone interact. energy: 1.731 local terms energy: -164.054873 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -698.682882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.682882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.682882 (E_RNA) where: Base-Base interactions energy: -402.571 where: short stacking energy: -154.866 Base-Backbone interact. energy: 1.164 local terms energy: -171.275245 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -691.795309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.795309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.795309 (E_RNA) where: Base-Base interactions energy: -395.927 where: short stacking energy: -154.454 Base-Backbone interact. energy: 1.047 local terms energy: -170.914431 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -677.075410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.075410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.075410 (E_RNA) where: Base-Base interactions energy: -394.338 where: short stacking energy: -150.466 Base-Backbone interact. energy: 1.468 local terms energy: -158.205491 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -679.146990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.146990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.146990 (E_RNA) where: Base-Base interactions energy: -392.987 where: short stacking energy: -151.868 Base-Backbone interact. energy: 0.920 local terms energy: -161.080328 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: -126.000 (S_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: 472 Temperature: 1.300000 Total energy: -683.835175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.835175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.835175 (E_RNA) where: Base-Base interactions energy: -395.687 where: short stacking energy: -153.393 Base-Backbone interact. energy: 1.373 local terms energy: -163.521214 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: -126.000 (S_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: -682.423752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.423752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.423752 (E_RNA) where: Base-Base interactions energy: -392.892 where: short stacking energy: -151.657 Base-Backbone interact. energy: 1.423 local terms energy: -164.954080 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: -126.000 (S_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: 473 Temperature: 0.900000 Total energy: -701.524636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.524636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.524636 (E_RNA) where: Base-Base interactions energy: -402.794 where: short stacking energy: -162.010 Base-Backbone interact. energy: 0.523 local terms energy: -173.253382 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: -126.000 (S_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: 473 Temperature: 0.950000 Total energy: -700.727081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.727081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.727081 (E_RNA) where: Base-Base interactions energy: -409.561 where: short stacking energy: -151.250 Base-Backbone interact. energy: 1.062 local terms energy: -166.228092 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -707.890432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.890432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.890432 (E_RNA) where: Base-Base interactions energy: -415.724 where: short stacking energy: -152.825 Base-Backbone interact. energy: 1.716 local terms energy: -167.882039 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: -126.000 (S_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: 473 Temperature: 1.050000 Total energy: -698.823675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.823675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.823675 (E_RNA) where: Base-Base interactions energy: -416.990 where: short stacking energy: -151.251 Base-Backbone interact. energy: 1.424 local terms energy: -157.258343 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -696.589493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.589493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.589493 (E_RNA) where: Base-Base interactions energy: -402.758 where: short stacking energy: -153.736 Base-Backbone interact. energy: 1.659 local terms energy: -169.489604 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -686.905433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.905433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.905433 (E_RNA) where: Base-Base interactions energy: -395.930 where: short stacking energy: -152.563 Base-Backbone interact. energy: 1.178 local terms energy: -166.153761 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -692.736340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.736340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.736340 (E_RNA) where: Base-Base interactions energy: -397.931 where: short stacking energy: -157.242 Base-Backbone interact. energy: 1.472 local terms energy: -170.276740 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: -126.000 (S_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: 473 Temperature: 1.250000 Total energy: -670.307030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.307030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.307030 (E_RNA) where: Base-Base interactions energy: -386.818 where: short stacking energy: -154.672 Base-Backbone interact. energy: 1.343 local terms energy: -158.831757 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: -126.000 (S_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: 473 Temperature: 1.300000 Total energy: -686.612547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.612547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.612547 (E_RNA) where: Base-Base interactions energy: -399.653 where: short stacking energy: -152.371 Base-Backbone interact. energy: 1.376 local terms energy: -162.334741 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: -126.000 (S_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: -686.515688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.515688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.515688 (E_RNA) where: Base-Base interactions energy: -395.157 where: short stacking energy: -155.497 Base-Backbone interact. energy: 1.436 local terms energy: -166.794840 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -710.078756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.078756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.078756 (E_RNA) where: Base-Base interactions energy: -422.943 where: short stacking energy: -156.157 Base-Backbone interact. energy: 1.483 local terms energy: -162.619099 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -702.286867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.286867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.286867 (E_RNA) where: Base-Base interactions energy: -405.086 where: short stacking energy: -161.350 Base-Backbone interact. energy: 1.443 local terms energy: -172.643189 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -688.963549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.963549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.963549 (E_RNA) where: Base-Base interactions energy: -403.011 where: short stacking energy: -152.612 Base-Backbone interact. energy: 3.109 local terms energy: -163.061738 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -692.276932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.276932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.276932 (E_RNA) where: Base-Base interactions energy: -405.813 where: short stacking energy: -152.248 Base-Backbone interact. energy: 1.097 local terms energy: -161.561641 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -685.137063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.137063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.137063 (E_RNA) where: Base-Base interactions energy: -398.141 where: short stacking energy: -155.045 Base-Backbone interact. energy: 1.327 local terms energy: -162.323771 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -690.279359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.279359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.279359 (E_RNA) where: Base-Base interactions energy: -397.800 where: short stacking energy: -157.783 Base-Backbone interact. energy: 1.568 local terms energy: -168.046781 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: -126.000 (S_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: 474 Temperature: 1.200000 Total energy: -686.165887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.165887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.165887 (E_RNA) where: Base-Base interactions energy: -396.324 where: short stacking energy: -154.241 Base-Backbone interact. energy: 0.625 local terms energy: -164.467174 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -689.994881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.994881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.994881 (E_RNA) where: Base-Base interactions energy: -398.103 where: short stacking energy: -157.293 Base-Backbone interact. energy: 1.579 local terms energy: -167.470969 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: -126.000 (S_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: -676.904387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.904387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.904387 (E_RNA) where: Base-Base interactions energy: -389.841 where: short stacking energy: -148.210 Base-Backbone interact. energy: 1.006 local terms energy: -162.069258 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: -126.000 (S_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: 474 Temperature: 1.350000 Total energy: -681.880119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.880119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.880119 (E_RNA) where: Base-Base interactions energy: -398.326 where: short stacking energy: -146.766 Base-Backbone interact. energy: -0.115 local terms energy: -157.439364 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -707.664429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.664429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.664429 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -151.764 Base-Backbone interact. energy: 1.892 local terms energy: -163.788280 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -698.961366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.961366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.961366 (E_RNA) where: Base-Base interactions energy: -409.347 where: short stacking energy: -151.533 Base-Backbone interact. energy: 1.432 local terms energy: -165.046765 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: -126.000 (S_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: 475 Temperature: 1.000000 Total energy: -699.274807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.274807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.274807 (E_RNA) where: Base-Base interactions energy: -405.696 where: short stacking energy: -158.815 Base-Backbone interact. energy: 0.524 local terms energy: -168.102668 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: -126.000 (S_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: 475 Temperature: 1.050000 Total energy: -691.859516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.859516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.859516 (E_RNA) where: Base-Base interactions energy: -397.806 where: short stacking energy: -159.064 Base-Backbone interact. energy: 1.456 local terms energy: -169.508886 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: -126.000 (S_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: 475 Temperature: 1.100000 Total energy: -685.337502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.337502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.337502 (E_RNA) where: Base-Base interactions energy: -401.137 where: short stacking energy: -152.165 Base-Backbone interact. energy: 0.695 local terms energy: -158.895956 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -10.782 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: -126.000 (S_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: 475 Temperature: 1.150000 Total energy: -674.395914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.395914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.395914 (E_RNA) where: Base-Base interactions energy: -390.890 where: short stacking energy: -144.718 Base-Backbone interact. energy: 1.174 local terms energy: -158.679065 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -673.684614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.684614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.684614 (E_RNA) where: Base-Base interactions energy: -387.914 where: short stacking energy: -149.181 Base-Backbone interact. energy: 1.410 local terms energy: -161.180584 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: -126.000 (S_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: -681.231350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.231350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.231350 (E_RNA) where: Base-Base interactions energy: -394.981 where: short stacking energy: -145.032 Base-Backbone interact. energy: 2.326 local terms energy: -162.576030 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -671.376090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.376090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.376090 (E_RNA) where: Base-Base interactions energy: -385.170 where: short stacking energy: -148.972 Base-Backbone interact. energy: 1.460 local terms energy: -161.666381 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: -126.000 (S_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: 475 Temperature: 1.350000 Total energy: -672.939273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.939273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.939273 (E_RNA) where: Base-Base interactions energy: -387.106 where: short stacking energy: -146.752 Base-Backbone interact. energy: 2.853 local terms energy: -162.686982 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -702.392352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.392352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.392352 (E_RNA) where: Base-Base interactions energy: -411.984 where: short stacking energy: -152.686 Base-Backbone interact. energy: 1.004 local terms energy: -165.413341 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -705.395375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.395375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.395375 (E_RNA) where: Base-Base interactions energy: -412.083 where: short stacking energy: -160.073 Base-Backbone interact. energy: -0.215 local terms energy: -167.097562 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: -126.000 (S_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: -697.910612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.910612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.910612 (E_RNA) where: Base-Base interactions energy: -405.782 where: short stacking energy: -155.357 Base-Backbone interact. energy: 1.292 local terms energy: -167.420558 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: -126.000 (S_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: 476 Temperature: 1.050000 Total energy: -693.237554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.237554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.237554 (E_RNA) where: Base-Base interactions energy: -399.594 where: short stacking energy: -156.303 Base-Backbone interact. energy: 0.514 local terms energy: -168.158040 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -687.923817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.923817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.923817 (E_RNA) where: Base-Base interactions energy: -400.296 where: short stacking energy: -150.000 Base-Backbone interact. energy: 1.255 local terms energy: -162.882730 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: -126.000 (S_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: 476 Temperature: 1.150000 Total energy: -687.820188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.820188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.820188 (E_RNA) where: Base-Base interactions energy: -399.196 where: short stacking energy: -151.750 Base-Backbone interact. energy: 1.430 local terms energy: -164.054359 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -689.683508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.683508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.683508 (E_RNA) where: Base-Base interactions energy: -397.979 where: short stacking energy: -157.881 Base-Backbone interact. energy: 1.810 local terms energy: -167.514648 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: -126.000 (S_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: 476 Temperature: 1.250000 Total energy: -688.841299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.841299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.841299 (E_RNA) where: Base-Base interactions energy: -397.487 where: short stacking energy: -153.827 Base-Backbone interact. energy: 0.566 local terms energy: -165.920136 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -11.759 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: -126.000 (S_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: 476 Temperature: 1.300000 Total energy: -686.415601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.415601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.415601 (E_RNA) where: Base-Base interactions energy: -397.595 where: short stacking energy: -157.222 Base-Backbone interact. energy: 0.766 local terms energy: -163.586415 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: -126.000 (S_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: 476 Temperature: 1.350000 Total energy: -678.665640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.665640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.665640 (E_RNA) where: Base-Base interactions energy: -387.744 where: short stacking energy: -151.154 Base-Backbone interact. energy: 1.183 local terms energy: -166.105298 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -707.889308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.889308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.889308 (E_RNA) where: Base-Base interactions energy: -414.765 where: short stacking energy: -155.006 Base-Backbone interact. energy: 2.339 local terms energy: -169.463227 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -706.738017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.738017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.738017 (E_RNA) where: Base-Base interactions energy: -415.457 where: short stacking energy: -153.529 Base-Backbone interact. energy: 1.422 local terms energy: -166.702946 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: -126.000 (S_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: 477 Temperature: 1.000000 Total energy: -698.500327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.500327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.500327 (E_RNA) where: Base-Base interactions energy: -405.609 where: short stacking energy: -155.793 Base-Backbone interact. energy: 1.418 local terms energy: -168.309256 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: -126.000 (S_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: 477 Temperature: 1.050000 Total energy: -691.928671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.928671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.928671 (E_RNA) where: Base-Base interactions energy: -400.900 where: short stacking energy: -147.480 Base-Backbone interact. energy: 1.133 local terms energy: -166.161413 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: -126.000 (S_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: 477 Temperature: 1.100000 Total energy: -690.250305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.250305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.250305 (E_RNA) where: Base-Base interactions energy: -397.209 where: short stacking energy: -150.333 Base-Backbone interact. energy: 1.448 local terms energy: -168.489554 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -685.698433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.698433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.698433 (E_RNA) where: Base-Base interactions energy: -393.875 where: short stacking energy: -153.817 Base-Backbone interact. energy: 1.456 local terms energy: -167.279398 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -44.062 Dist. restrs. and SS energy: -126.000 (S_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: 477 Temperature: 1.200000 Total energy: -673.309243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.309243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.309243 (E_RNA) where: Base-Base interactions energy: -386.923 where: short stacking energy: -149.294 Base-Backbone interact. energy: 1.265 local terms energy: -161.651439 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: -126.000 (S_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: 477 Temperature: 1.250000 Total energy: -685.329140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.329140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.329140 (E_RNA) where: Base-Base interactions energy: -393.235 where: short stacking energy: -155.305 Base-Backbone interact. energy: 1.424 local terms energy: -167.517674 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: -126.000 (S_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: 477 Temperature: 1.300000 Total energy: -674.007574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.007574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.007574 (E_RNA) where: Base-Base interactions energy: -383.578 where: short stacking energy: -146.820 Base-Backbone interact. energy: 1.463 local terms energy: -165.892249 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: -126.000 (S_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: 477 Temperature: 1.350000 Total energy: -677.040713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.040713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.040713 (E_RNA) where: Base-Base interactions energy: -386.329 where: short stacking energy: -146.108 Base-Backbone interact. energy: 2.849 local terms energy: -167.560189 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -708.195789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.195789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.195789 (E_RNA) where: Base-Base interactions energy: -413.089 where: short stacking energy: -159.233 Base-Backbone interact. energy: 1.539 local terms energy: -170.645571 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: -126.000 (S_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: 478 Temperature: 0.950000 Total energy: -708.000695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.000695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.000695 (E_RNA) where: Base-Base interactions energy: -415.531 where: short stacking energy: -153.157 Base-Backbone interact. energy: 2.100 local terms energy: -168.570627 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: -126.000 (S_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: 478 Temperature: 1.000000 Total energy: -700.712310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.712310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.712310 (E_RNA) where: Base-Base interactions energy: -407.735 where: short stacking energy: -159.690 Base-Backbone interact. energy: 1.293 local terms energy: -168.270020 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: -126.000 (S_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: -689.951324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.951324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.951324 (E_RNA) where: Base-Base interactions energy: -400.936 where: short stacking energy: -155.698 Base-Backbone interact. energy: 2.148 local terms energy: -165.163506 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -696.243333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.243333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.243333 (E_RNA) where: Base-Base interactions energy: -409.461 where: short stacking energy: -154.260 Base-Backbone interact. energy: 1.408 local terms energy: -162.189479 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -12.969 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: -126.000 (S_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: 478 Temperature: 1.150000 Total energy: -684.492865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.492865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.492865 (E_RNA) where: Base-Base interactions energy: -398.629 where: short stacking energy: -148.984 Base-Backbone interact. energy: 1.435 local terms energy: -161.298912 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -10.521 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -688.892908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.892908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.892908 (E_RNA) where: Base-Base interactions energy: -403.962 where: short stacking energy: -147.914 Base-Backbone interact. energy: 1.958 local terms energy: -160.888797 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: -126.000 (S_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: 478 Temperature: 1.250000 Total energy: -672.315860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.315860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.315860 (E_RNA) where: Base-Base interactions energy: -387.178 where: short stacking energy: -148.524 Base-Backbone interact. energy: 2.241 local terms energy: -161.378984 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -693.702541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.702541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.702541 (E_RNA) where: Base-Base interactions energy: -404.605 where: short stacking energy: -153.558 Base-Backbone interact. energy: 1.204 local terms energy: -164.302015 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: -126.000 (S_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: 478 Temperature: 1.350000 Total energy: -674.413401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.413401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.413401 (E_RNA) where: Base-Base interactions energy: -394.423 where: short stacking energy: -149.278 Base-Backbone interact. energy: 1.449 local terms energy: -155.439918 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -704.165267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.165267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.165267 (E_RNA) where: Base-Base interactions energy: -409.770 where: short stacking energy: -157.708 Base-Backbone interact. energy: 1.450 local terms energy: -169.844710 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: -126.000 (S_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: 479 Temperature: 0.950000 Total energy: -698.163414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.163414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.163414 (E_RNA) where: Base-Base interactions energy: -410.125 where: short stacking energy: -152.801 Base-Backbone interact. energy: 1.339 local terms energy: -163.377759 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: -126.000 (S_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: 479 Temperature: 1.000000 Total energy: -701.784762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.784762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.784762 (E_RNA) where: Base-Base interactions energy: -407.994 where: short stacking energy: -150.661 Base-Backbone interact. energy: 1.302 local terms energy: -169.092143 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -693.398184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.398184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.398184 (E_RNA) where: Base-Base interactions energy: -404.699 where: short stacking energy: -150.778 Base-Backbone interact. energy: 1.283 local terms energy: -163.981519 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -689.772433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.772433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.772433 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -155.139 Base-Backbone interact. energy: 1.435 local terms energy: -164.616222 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: -126.000 (S_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: 479 Temperature: 1.150000 Total energy: -690.263732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.263732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.263732 (E_RNA) where: Base-Base interactions energy: -408.872 where: short stacking energy: -151.114 Base-Backbone interact. energy: 3.268 local terms energy: -158.659759 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -693.166898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.166898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.166898 (E_RNA) where: Base-Base interactions energy: -407.902 where: short stacking energy: -159.201 Base-Backbone interact. energy: 2.139 local terms energy: -161.404190 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -11.652 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -672.473214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.473214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.473214 (E_RNA) where: Base-Base interactions energy: -387.681 where: short stacking energy: -146.945 Base-Backbone interact. energy: 0.868 local terms energy: -159.660951 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: -126.000 (S_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: 479 Temperature: 1.300000 Total energy: -667.233943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.233943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.233943 (E_RNA) where: Base-Base interactions energy: -383.461 where: short stacking energy: -147.367 Base-Backbone interact. energy: 1.390 local terms energy: -159.163476 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: -126.000 (S_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: 479 Temperature: 1.350000 Total energy: -681.899850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.899850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.899850 (E_RNA) where: Base-Base interactions energy: -395.552 where: short stacking energy: -153.382 Base-Backbone interact. energy: 1.384 local terms energy: -161.731932 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -9.108 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -704.401383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.401383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.401383 (E_RNA) where: Base-Base interactions energy: -411.678 where: short stacking energy: -155.974 Base-Backbone interact. energy: 1.374 local terms energy: -168.097293 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: -126.000 (S_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: 480 Temperature: 0.950000 Total energy: -695.351800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.351800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.351800 (E_RNA) where: Base-Base interactions energy: -404.481 where: short stacking energy: -154.351 Base-Backbone interact. energy: 1.234 local terms energy: -166.104579 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -695.221958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.221958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.221958 (E_RNA) where: Base-Base interactions energy: -403.000 where: short stacking energy: -159.322 Base-Backbone interact. energy: 1.431 local terms energy: -167.653806 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -701.880797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.880797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.680797 (E_RNA) where: Base-Base interactions energy: -413.345 where: short stacking energy: -151.895 Base-Backbone interact. energy: 1.933 local terms energy: -166.268023 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -693.235735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.235735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.235735 (E_RNA) where: Base-Base interactions energy: -401.064 where: short stacking energy: -157.535 Base-Backbone interact. energy: 1.152 local terms energy: -167.322833 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -680.619663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.619663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.619663 (E_RNA) where: Base-Base interactions energy: -395.371 where: short stacking energy: -147.777 Base-Backbone interact. energy: 1.448 local terms energy: -160.697141 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -691.250238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.250238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.250238 (E_RNA) where: Base-Base interactions energy: -399.903 where: short stacking energy: -158.966 Base-Backbone interact. energy: 1.440 local terms energy: -166.786738 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -682.539302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.539302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.539302 (E_RNA) where: Base-Base interactions energy: -398.092 where: short stacking energy: -149.568 Base-Backbone interact. energy: 1.337 local terms energy: -159.783985 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: -126.000 (S_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: 480 Temperature: 1.300000 Total energy: -681.511843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.511843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.511843 (E_RNA) where: Base-Base interactions energy: -392.692 where: short stacking energy: -147.719 Base-Backbone interact. energy: 1.401 local terms energy: -164.221115 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: -126.000 (S_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: 480 Temperature: 1.350000 Total energy: -673.870868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.870868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.870868 (E_RNA) where: Base-Base interactions energy: -387.965 where: short stacking energy: -151.002 Base-Backbone interact. energy: 2.466 local terms energy: -162.371364 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -701.942941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.942941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.942941 (E_RNA) where: Base-Base interactions energy: -408.260 where: short stacking energy: -157.877 Base-Backbone interact. energy: 0.564 local terms energy: -168.247312 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -698.952817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.952817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.952817 (E_RNA) where: Base-Base interactions energy: -406.796 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.494 local terms energy: -165.662746 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -705.162873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.162873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.162873 (E_RNA) where: Base-Base interactions energy: -409.107 where: short stacking energy: -155.603 Base-Backbone interact. energy: 0.861 local terms energy: -170.916683 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: -126.000 (S_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: 481 Temperature: 1.050000 Total energy: -695.531874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.531874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.531874 (E_RNA) where: Base-Base interactions energy: -409.534 where: short stacking energy: -151.732 Base-Backbone interact. energy: 0.382 local terms energy: -160.380090 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: -126.000 (S_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: 481 Temperature: 1.100000 Total energy: -698.470561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.470561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.470561 (E_RNA) where: Base-Base interactions energy: -411.951 where: short stacking energy: -154.525 Base-Backbone interact. energy: 2.282 local terms energy: -162.801269 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -684.723176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.723176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.523176 (E_RNA) where: Base-Base interactions energy: -397.763 where: short stacking energy: -156.445 Base-Backbone interact. energy: 0.789 local terms energy: -163.549049 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -697.239824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.239824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.239824 (E_RNA) where: Base-Base interactions energy: -407.302 where: short stacking energy: -157.881 Base-Backbone interact. energy: 1.437 local terms energy: -165.375156 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -686.798573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.798573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.798573 (E_RNA) where: Base-Base interactions energy: -401.557 where: short stacking energy: -148.950 Base-Backbone interact. energy: 1.335 local terms energy: -160.576111 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -678.533342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.533342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.533342 (E_RNA) where: Base-Base interactions energy: -391.113 where: short stacking energy: -148.820 Base-Backbone interact. energy: 1.322 local terms energy: -162.742679 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: -126.000 (S_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: 481 Temperature: 1.350000 Total energy: -673.714552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.714552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.714552 (E_RNA) where: Base-Base interactions energy: -385.618 where: short stacking energy: -148.004 Base-Backbone interact. energy: 1.444 local terms energy: -163.541075 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -699.043167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.043167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.043167 (E_RNA) where: Base-Base interactions energy: -401.510 where: short stacking energy: -153.176 Base-Backbone interact. energy: 1.974 local terms energy: -173.507276 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -695.648624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.648624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.648624 (E_RNA) where: Base-Base interactions energy: -405.529 where: short stacking energy: -157.471 Base-Backbone interact. energy: 0.402 local terms energy: -164.520926 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -693.991828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.991828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.991828 (E_RNA) where: Base-Base interactions energy: -406.739 where: short stacking energy: -155.920 Base-Backbone interact. energy: 1.253 local terms energy: -162.505696 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: -126.000 (S_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: 482 Temperature: 1.050000 Total energy: -694.602803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.602803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.602803 (E_RNA) where: Base-Base interactions energy: -403.128 where: short stacking energy: -157.406 Base-Backbone interact. energy: 1.414 local terms energy: -166.888971 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: -126.000 (S_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: 482 Temperature: 1.100000 Total energy: -696.957506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.957506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.957506 (E_RNA) where: Base-Base interactions energy: -407.577 where: short stacking energy: -151.144 Base-Backbone interact. energy: 2.300 local terms energy: -165.680312 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: -126.000 (S_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: 482 Temperature: 1.150000 Total energy: -696.453957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.453957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.453957 (E_RNA) where: Base-Base interactions energy: -398.643 where: short stacking energy: -154.641 Base-Backbone interact. energy: 1.448 local terms energy: -173.258851 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -687.536899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.536899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.536899 (E_RNA) where: Base-Base interactions energy: -403.433 where: short stacking energy: -149.597 Base-Backbone interact. energy: 3.014 local terms energy: -161.117817 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -684.819894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.819894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.819894 (E_RNA) where: Base-Base interactions energy: -396.743 where: short stacking energy: -157.020 Base-Backbone interact. energy: 1.453 local terms energy: -163.529988 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: -126.000 (S_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: 482 Temperature: 1.300000 Total energy: -681.146999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.146999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.146999 (E_RNA) where: Base-Base interactions energy: -393.781 where: short stacking energy: -152.815 Base-Backbone interact. energy: 1.353 local terms energy: -162.719249 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -12.184 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: -126.000 (S_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: 482 Temperature: 1.350000 Total energy: -677.018121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.018121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.018121 (E_RNA) where: Base-Base interactions energy: -390.666 where: short stacking energy: -144.991 Base-Backbone interact. energy: 1.462 local terms energy: -161.813766 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -696.010987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.010987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.010987 (E_RNA) where: Base-Base interactions energy: -404.436 where: short stacking energy: -156.387 Base-Backbone interact. energy: 1.437 local terms energy: -167.012554 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: -126.000 (S_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: 483 Temperature: 0.950000 Total energy: -695.786080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.786080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.786080 (E_RNA) where: Base-Base interactions energy: -403.969 where: short stacking energy: -156.049 Base-Backbone interact. energy: 1.446 local terms energy: -167.263439 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -698.472436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.472436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.472436 (E_RNA) where: Base-Base interactions energy: -404.385 where: short stacking energy: -156.010 Base-Backbone interact. energy: 0.548 local terms energy: -168.635007 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: -126.000 (S_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: 483 Temperature: 1.050000 Total energy: -695.777323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.777323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.777323 (E_RNA) where: Base-Base interactions energy: -402.858 where: short stacking energy: -152.148 Base-Backbone interact. energy: 1.464 local terms energy: -168.383977 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -689.598333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.598333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.598333 (E_RNA) where: Base-Base interactions energy: -401.517 where: short stacking energy: -147.530 Base-Backbone interact. energy: 1.407 local terms energy: -163.488415 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -686.173428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.173428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.173428 (E_RNA) where: Base-Base interactions energy: -394.056 where: short stacking energy: -152.931 Base-Backbone interact. energy: 1.450 local terms energy: -167.567693 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: -126.000 (S_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: 483 Temperature: 1.200000 Total energy: -690.149175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.149175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.149175 (E_RNA) where: Base-Base interactions energy: -399.414 where: short stacking energy: -157.687 Base-Backbone interact. energy: 1.746 local terms energy: -166.481399 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: -126.000 (S_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: 483 Temperature: 1.250000 Total energy: -683.068505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.068505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.868505 (E_RNA) where: Base-Base interactions energy: -392.524 where: short stacking energy: -140.750 Base-Backbone interact. energy: 1.179 local terms energy: -167.522727 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -679.028353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.028353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.028353 (E_RNA) where: Base-Base interactions energy: -386.475 where: short stacking energy: -149.597 Base-Backbone interact. energy: 1.390 local terms energy: -167.943525 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: -126.000 (S_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: 483 Temperature: 1.350000 Total energy: -680.790738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.790738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.790738 (E_RNA) where: Base-Base interactions energy: -388.769 where: short stacking energy: -148.319 Base-Backbone interact. energy: 1.435 local terms energy: -167.457033 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: -126.000 (S_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: 484 Temperature: 0.900000 Total energy: -694.789694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.789694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.789694 (E_RNA) where: Base-Base interactions energy: -403.538 where: short stacking energy: -162.242 Base-Backbone interact. energy: 1.460 local terms energy: -166.712146 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -13.108 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: -126.000 (S_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: 484 Temperature: 0.950000 Total energy: -696.590956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.590956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.590956 (E_RNA) where: Base-Base interactions energy: -404.392 where: short stacking energy: -154.724 Base-Backbone interact. energy: 1.139 local terms energy: -167.338708 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: -126.000 (S_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: 484 Temperature: 1.000000 Total energy: -690.420101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.420101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.420101 (E_RNA) where: Base-Base interactions energy: -402.942 where: short stacking energy: -149.972 Base-Backbone interact. energy: 1.486 local terms energy: -162.964280 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: -126.000 (S_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: 484 Temperature: 1.050000 Total energy: -698.399268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.399268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.399268 (E_RNA) where: Base-Base interactions energy: -410.530 where: short stacking energy: -156.189 Base-Backbone interact. energy: 2.845 local terms energy: -164.715047 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -690.937326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.937326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.937326 (E_RNA) where: Base-Base interactions energy: -401.861 where: short stacking energy: -154.978 Base-Backbone interact. energy: 1.073 local terms energy: -164.149901 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -674.086197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.086197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.086197 (E_RNA) where: Base-Base interactions energy: -387.188 where: short stacking energy: -151.643 Base-Backbone interact. energy: 1.065 local terms energy: -161.963214 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: -126.000 (S_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: 484 Temperature: 1.200000 Total energy: -680.118120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.118120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.118120 (E_RNA) where: Base-Base interactions energy: -396.591 where: short stacking energy: -144.879 Base-Backbone interact. energy: 1.442 local terms energy: -158.969406 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: -126.000 (S_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: 484 Temperature: 1.250000 Total energy: -688.947194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.947194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.947194 (E_RNA) where: Base-Base interactions energy: -401.019 where: short stacking energy: -154.947 Base-Backbone interact. energy: 0.844 local terms energy: -162.772460 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -10.889 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -672.949668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.949668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.949668 (E_RNA) where: Base-Base interactions energy: -389.779 where: short stacking energy: -143.601 Base-Backbone interact. energy: 1.433 local terms energy: -158.603435 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: -126.000 (S_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: 484 Temperature: 1.350000 Total energy: -681.355133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.355133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.355133 (E_RNA) where: Base-Base interactions energy: -396.536 where: short stacking energy: -154.173 Base-Backbone interact. energy: 1.430 local terms energy: -160.249861 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: -126.000 (S_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: 485 Temperature: 0.900000 Total energy: -693.882395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.882395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.882395 (E_RNA) where: Base-Base interactions energy: -402.367 where: short stacking energy: -161.612 Base-Backbone interact. energy: 1.410 local terms energy: -166.925682 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -691.698203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.698203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.698203 (E_RNA) where: Base-Base interactions energy: -400.312 where: short stacking energy: -159.127 Base-Backbone interact. energy: 1.467 local terms energy: -166.852841 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: -126.000 (S_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: 485 Temperature: 1.000000 Total energy: -702.162096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.162096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.162096 (E_RNA) where: Base-Base interactions energy: -410.318 where: short stacking energy: -150.075 Base-Backbone interact. energy: 1.461 local terms energy: -167.304363 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: -126.000 (S_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: 485 Temperature: 1.050000 Total energy: -705.191736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.191736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.191736 (E_RNA) where: Base-Base interactions energy: -407.508 where: short stacking energy: -158.535 Base-Backbone interact. energy: 0.398 local terms energy: -172.081596 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: -126.000 (S_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: 485 Temperature: 1.100000 Total energy: -694.367915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.367915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.367915 (E_RNA) where: Base-Base interactions energy: -403.304 where: short stacking energy: -155.872 Base-Backbone interact. energy: 1.126 local terms energy: -166.189795 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: -126.000 (S_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: 485 Temperature: 1.150000 Total energy: -682.061086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.061086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.061086 (E_RNA) where: Base-Base interactions energy: -391.815 where: short stacking energy: -152.200 Base-Backbone interact. energy: 0.993 local terms energy: -165.239142 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -692.626861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.626861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.626861 (E_RNA) where: Base-Base interactions energy: -404.574 where: short stacking energy: -154.641 Base-Backbone interact. energy: 2.382 local terms energy: -164.434902 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: -126.000 (S_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: 485 Temperature: 1.250000 Total energy: -685.450190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.450190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.450190 (E_RNA) where: Base-Base interactions energy: -401.591 where: short stacking energy: -156.119 Base-Backbone interact. energy: 1.544 local terms energy: -159.403489 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -7.979 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -673.296762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.296762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.296762 (E_RNA) where: Base-Base interactions energy: -385.493 where: short stacking energy: -147.282 Base-Backbone interact. energy: 1.471 local terms energy: -163.274450 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: -126.000 (S_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: 485 Temperature: 1.350000 Total energy: -679.175069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.175069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.975069 (E_RNA) where: Base-Base interactions energy: -391.684 where: short stacking energy: -148.499 Base-Backbone interact. energy: 1.994 local terms energy: -165.284644 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -701.609916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.609916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.609916 (E_RNA) where: Base-Base interactions energy: -409.096 where: short stacking energy: -149.715 Base-Backbone interact. energy: 1.439 local terms energy: -167.953172 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: -126.000 (S_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: 486 Temperature: 0.950000 Total energy: -701.136085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.136085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.136085 (E_RNA) where: Base-Base interactions energy: -416.454 where: short stacking energy: -154.206 Base-Backbone interact. energy: 1.357 local terms energy: -160.039609 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: -126.000 (S_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: 486 Temperature: 1.000000 Total energy: -694.059461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.059461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.059461 (E_RNA) where: Base-Base interactions energy: -398.105 where: short stacking energy: -156.495 Base-Backbone interact. energy: 2.045 local terms energy: -171.999457 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: -126.000 (S_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: -700.662276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.662276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.662276 (E_RNA) where: Base-Base interactions energy: -405.339 where: short stacking energy: -159.533 Base-Backbone interact. energy: 1.428 local terms energy: -170.750626 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -685.213015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.213015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.213015 (E_RNA) where: Base-Base interactions energy: -395.220 where: short stacking energy: -149.195 Base-Backbone interact. energy: 1.439 local terms energy: -165.432533 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -690.572912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.572912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.572912 (E_RNA) where: Base-Base interactions energy: -397.062 where: short stacking energy: -149.439 Base-Backbone interact. energy: 1.421 local terms energy: -168.931988 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -687.360522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.360522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.360522 (E_RNA) where: Base-Base interactions energy: -400.266 where: short stacking energy: -153.360 Base-Backbone interact. energy: 1.481 local terms energy: -162.575980 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: -126.000 (S_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: 486 Temperature: 1.250000 Total energy: -687.548739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.548739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.548739 (E_RNA) where: Base-Base interactions energy: -403.568 where: short stacking energy: -152.563 Base-Backbone interact. energy: 1.409 local terms energy: -159.389788 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -11.190 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: -126.000 (S_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: 486 Temperature: 1.300000 Total energy: -693.437157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.437157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.437157 (E_RNA) where: Base-Base interactions energy: -406.752 where: short stacking energy: -154.380 Base-Backbone interact. energy: 1.908 local terms energy: -162.592316 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -10.484 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: -126.000 (S_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: -671.053203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.053203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.053203 (E_RNA) where: Base-Base interactions energy: -389.777 where: short stacking energy: -144.374 Base-Backbone interact. energy: 1.765 local terms energy: -157.041579 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -699.048405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.048405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.048405 (E_RNA) where: Base-Base interactions energy: -405.499 where: short stacking energy: -161.565 Base-Backbone interact. energy: 1.424 local terms energy: -168.973556 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -12.324 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: -126.000 (S_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: 487 Temperature: 0.950000 Total energy: -700.235710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.235710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.235710 (E_RNA) where: Base-Base interactions energy: -405.122 where: short stacking energy: -162.076 Base-Backbone interact. energy: 1.406 local terms energy: -170.519233 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -702.644657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.644657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.644657 (E_RNA) where: Base-Base interactions energy: -408.518 where: short stacking energy: -160.315 Base-Backbone interact. energy: 1.204 local terms energy: -169.330102 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -691.102093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.102093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.102093 (E_RNA) where: Base-Base interactions energy: -397.635 where: short stacking energy: -154.321 Base-Backbone interact. energy: 1.439 local terms energy: -168.906944 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -699.345777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.345777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.345777 (E_RNA) where: Base-Base interactions energy: -406.583 where: short stacking energy: -149.420 Base-Backbone interact. energy: 1.647 local terms energy: -168.410340 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -690.582764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.582764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.582764 (E_RNA) where: Base-Base interactions energy: -396.949 where: short stacking energy: -156.883 Base-Backbone interact. energy: 1.469 local terms energy: -169.102638 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -691.255274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.255274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.255274 (E_RNA) where: Base-Base interactions energy: -401.154 where: short stacking energy: -160.135 Base-Backbone interact. energy: 2.139 local terms energy: -166.240383 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: -126.000 (S_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: 487 Temperature: 1.250000 Total energy: -691.175410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.175410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.175410 (E_RNA) where: Base-Base interactions energy: -399.170 where: short stacking energy: -156.287 Base-Backbone interact. energy: 1.391 local terms energy: -167.396603 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: -126.000 (S_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: 487 Temperature: 1.300000 Total energy: -673.018926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.018926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.818926 (E_RNA) where: Base-Base interactions energy: -391.330 where: short stacking energy: -149.764 Base-Backbone interact. energy: 4.215 local terms energy: -161.703955 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -681.238964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.238964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.238964 (E_RNA) where: Base-Base interactions energy: -396.717 where: short stacking energy: -146.256 Base-Backbone interact. energy: 1.450 local terms energy: -159.972426 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: -126.000 (S_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: 488 Temperature: 0.900000 Total energy: -701.090097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.090097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.090097 (E_RNA) where: Base-Base interactions energy: -406.614 where: short stacking energy: -150.280 Base-Backbone interact. energy: 0.764 local terms energy: -169.239666 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -703.109662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.109662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.109662 (E_RNA) where: Base-Base interactions energy: -413.457 where: short stacking energy: -153.585 Base-Backbone interact. energy: 1.081 local terms energy: -164.734443 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: -126.000 (S_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: 488 Temperature: 1.000000 Total energy: -701.317261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.317261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.317261 (E_RNA) where: Base-Base interactions energy: -408.322 where: short stacking energy: -157.098 Base-Backbone interact. energy: 0.028 local terms energy: -167.023304 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: -126.000 (S_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: 488 Temperature: 1.050000 Total energy: -695.351799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.351799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.351799 (E_RNA) where: Base-Base interactions energy: -410.179 where: short stacking energy: -149.374 Base-Backbone interact. energy: 1.292 local terms energy: -160.465192 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -691.429112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.429112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.429112 (E_RNA) where: Base-Base interactions energy: -405.003 where: short stacking energy: -151.547 Base-Backbone interact. energy: 1.438 local terms energy: -161.864088 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: -126.000 (S_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: -698.312056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.312056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.312056 (E_RNA) where: Base-Base interactions energy: -407.224 where: short stacking energy: -158.155 Base-Backbone interact. energy: 2.503 local terms energy: -167.591665 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: -126.000 (S_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: 488 Temperature: 1.200000 Total energy: -694.742265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.742265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.742265 (E_RNA) where: Base-Base interactions energy: -404.397 where: short stacking energy: -161.226 Base-Backbone interact. energy: 1.106 local terms energy: -165.451617 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -687.855072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.855072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.855072 (E_RNA) where: Base-Base interactions energy: -396.461 where: short stacking energy: -152.549 Base-Backbone interact. energy: 1.280 local terms energy: -166.673623 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -686.641480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.641480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.641480 (E_RNA) where: Base-Base interactions energy: -397.889 where: short stacking energy: -156.885 Base-Backbone interact. energy: 1.430 local terms energy: -164.182524 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: -126.000 (S_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: 488 Temperature: 1.350000 Total energy: -684.033337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.033337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.033337 (E_RNA) where: Base-Base interactions energy: -395.849 where: short stacking energy: -149.065 Base-Backbone interact. energy: 1.433 local terms energy: -163.616740 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: -126.000 (S_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: 489 Temperature: 0.900000 Total energy: -702.867118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.867118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.867118 (E_RNA) where: Base-Base interactions energy: -407.588 where: short stacking energy: -153.362 Base-Backbone interact. energy: 1.759 local terms energy: -171.038140 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: -126.000 (S_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: 489 Temperature: 0.950000 Total energy: -703.455113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.455113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.255113 (E_RNA) where: Base-Base interactions energy: -408.032 where: short stacking energy: -159.688 Base-Backbone interact. energy: 0.769 local terms energy: -171.992407 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -709.423468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.423468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.423468 (E_RNA) where: Base-Base interactions energy: -422.042 where: short stacking energy: -154.681 Base-Backbone interact. energy: 2.503 local terms energy: -163.885051 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: -126.000 (S_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: 489 Temperature: 1.050000 Total energy: -692.480478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.480478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.480478 (E_RNA) where: Base-Base interactions energy: -400.254 where: short stacking energy: -154.825 Base-Backbone interact. energy: 0.355 local terms energy: -166.580929 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -694.055720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.055720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.055720 (E_RNA) where: Base-Base interactions energy: -402.484 where: short stacking energy: -162.589 Base-Backbone interact. energy: 1.436 local terms energy: -167.007820 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: -126.000 (S_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: 489 Temperature: 1.150000 Total energy: -684.442790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.442790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.442790 (E_RNA) where: Base-Base interactions energy: -391.453 where: short stacking energy: -149.532 Base-Backbone interact. energy: 1.382 local terms energy: -168.372050 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: -126.000 (S_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: -695.541702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.541702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.541702 (E_RNA) where: Base-Base interactions energy: -397.897 where: short stacking energy: -153.909 Base-Backbone interact. energy: 1.387 local terms energy: -173.032435 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -688.229204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.229204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.229204 (E_RNA) where: Base-Base interactions energy: -396.150 where: short stacking energy: -148.964 Base-Backbone interact. energy: 1.341 local terms energy: -167.419753 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -689.030096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.030096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.030096 (E_RNA) where: Base-Base interactions energy: -402.081 where: short stacking energy: -156.887 Base-Backbone interact. energy: 1.449 local terms energy: -162.398337 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -7.719 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: -126.000 (S_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: 489 Temperature: 1.350000 Total energy: -672.133194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.133194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.133194 (E_RNA) where: Base-Base interactions energy: -386.038 where: short stacking energy: -144.914 Base-Backbone interact. energy: 2.603 local terms energy: -162.698057 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -699.106090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.106090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.106090 (E_RNA) where: Base-Base interactions energy: -402.041 where: short stacking energy: -159.619 Base-Backbone interact. energy: 1.006 local terms energy: -172.071061 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: -126.000 (S_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: 490 Temperature: 0.950000 Total energy: -702.023878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.023878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.023878 (E_RNA) where: Base-Base interactions energy: -409.344 where: short stacking energy: -159.403 Base-Backbone interact. energy: 1.428 local terms energy: -168.107707 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -700.031575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.031575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.031575 (E_RNA) where: Base-Base interactions energy: -405.020 where: short stacking energy: -162.901 Base-Backbone interact. energy: 1.391 local terms energy: -170.403031 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -692.393019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.393019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.393019 (E_RNA) where: Base-Base interactions energy: -401.268 where: short stacking energy: -151.658 Base-Backbone interact. energy: 1.391 local terms energy: -166.516590 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: -126.000 (S_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: 490 Temperature: 1.100000 Total energy: -686.294938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.294938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.294938 (E_RNA) where: Base-Base interactions energy: -395.977 where: short stacking energy: -161.527 Base-Backbone interact. energy: 1.123 local terms energy: -165.441302 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -692.376163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.376163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.376163 (E_RNA) where: Base-Base interactions energy: -399.317 where: short stacking energy: -159.377 Base-Backbone interact. energy: 1.486 local terms energy: -168.544311 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -687.273585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.273585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.273585 (E_RNA) where: Base-Base interactions energy: -395.583 where: short stacking energy: -157.743 Base-Backbone interact. energy: 1.459 local terms energy: -167.149761 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: -126.000 (S_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: -688.561550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.561550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.561550 (E_RNA) where: Base-Base interactions energy: -396.260 where: short stacking energy: -152.397 Base-Backbone interact. energy: 2.001 local terms energy: -168.302807 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: -126.000 (S_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: 490 Temperature: 1.300000 Total energy: -684.452531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.452531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.452531 (E_RNA) where: Base-Base interactions energy: -393.651 where: short stacking energy: -158.111 Base-Backbone interact. energy: 1.455 local terms energy: -166.256458 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: -126.000 (S_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: 490 Temperature: 1.350000 Total energy: -681.263488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.263488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.263488 (E_RNA) where: Base-Base interactions energy: -390.655 where: short stacking energy: -148.516 Base-Backbone interact. energy: 1.453 local terms energy: -166.061092 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -701.836110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.836110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.836110 (E_RNA) where: Base-Base interactions energy: -411.362 where: short stacking energy: -160.536 Base-Backbone interact. energy: 1.081 local terms energy: -165.555598 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: -126.000 (S_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: 491 Temperature: 0.950000 Total energy: -702.451704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.451704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.451704 (E_RNA) where: Base-Base interactions energy: -404.215 where: short stacking energy: -158.422 Base-Backbone interact. energy: 1.415 local terms energy: -173.652261 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -700.368729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.368729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.368729 (E_RNA) where: Base-Base interactions energy: -405.262 where: short stacking energy: -158.095 Base-Backbone interact. energy: 1.737 local terms energy: -170.843728 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: -126.000 (S_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: 491 Temperature: 1.050000 Total energy: -702.893118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.893118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.893118 (E_RNA) where: Base-Base interactions energy: -409.446 where: short stacking energy: -154.411 Base-Backbone interact. energy: 1.459 local terms energy: -168.905896 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -690.591324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.591324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.591324 (E_RNA) where: Base-Base interactions energy: -401.955 where: short stacking energy: -150.367 Base-Backbone interact. energy: 1.428 local terms energy: -164.063837 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -687.661553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.661553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.661553 (E_RNA) where: Base-Base interactions energy: -398.649 where: short stacking energy: -155.456 Base-Backbone interact. energy: 1.200 local terms energy: -164.211970 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -685.816112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.816112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.816112 (E_RNA) where: Base-Base interactions energy: -393.970 where: short stacking energy: -155.778 Base-Backbone interact. energy: 0.542 local terms energy: -166.387822 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: -126.000 (S_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: 491 Temperature: 1.250000 Total energy: -695.318947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.318947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.318947 (E_RNA) where: Base-Base interactions energy: -403.486 where: short stacking energy: -159.548 Base-Backbone interact. energy: 1.357 local terms energy: -167.190441 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: -126.000 (S_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: 491 Temperature: 1.300000 Total energy: -676.430346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.430346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.230346 (E_RNA) where: Base-Base interactions energy: -392.311 where: short stacking energy: -150.183 Base-Backbone interact. energy: 1.450 local terms energy: -161.369106 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -11.761 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -671.420498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.420498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.420498 (E_RNA) where: Base-Base interactions energy: -385.821 where: short stacking energy: -145.204 Base-Backbone interact. energy: 1.442 local terms energy: -161.041615 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: -126.000 (S_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: 492 Temperature: 0.900000 Total energy: -706.697642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.697642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.697642 (E_RNA) where: Base-Base interactions energy: -417.076 where: short stacking energy: -153.721 Base-Backbone interact. energy: 1.406 local terms energy: -165.027521 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: -126.000 (S_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: 492 Temperature: 0.950000 Total energy: -703.276234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.276234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.276234 (E_RNA) where: Base-Base interactions energy: -407.287 where: short stacking energy: -157.417 Base-Backbone interact. energy: 1.456 local terms energy: -171.444805 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -702.656753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.656753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.656753 (E_RNA) where: Base-Base interactions energy: -409.052 where: short stacking energy: -158.386 Base-Backbone interact. energy: 0.885 local terms energy: -168.489834 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -43.630 Dist. restrs. and SS energy: -126.000 (S_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: 492 Temperature: 1.050000 Total energy: -694.127048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.127048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.127048 (E_RNA) where: Base-Base interactions energy: -399.319 where: short stacking energy: -150.937 Base-Backbone interact. energy: 0.448 local terms energy: -169.255381 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: -126.000 (S_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: 492 Temperature: 1.100000 Total energy: -687.506893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.506893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.506893 (E_RNA) where: Base-Base interactions energy: -401.993 where: short stacking energy: -153.194 Base-Backbone interact. energy: 0.678 local terms energy: -160.192600 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -693.554564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.554564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.354564 (E_RNA) where: Base-Base interactions energy: -407.361 where: short stacking energy: -157.476 Base-Backbone interact. energy: 1.411 local terms energy: -163.403973 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -688.224407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.224407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.224407 (E_RNA) where: Base-Base interactions energy: -396.210 where: short stacking energy: -151.305 Base-Backbone interact. energy: 1.406 local terms energy: -167.420948 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -686.382063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.382063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.382063 (E_RNA) where: Base-Base interactions energy: -392.667 where: short stacking energy: -152.308 Base-Backbone interact. energy: 1.323 local terms energy: -169.037903 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -681.460099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.460099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.460099 (E_RNA) where: Base-Base interactions energy: -390.950 where: short stacking energy: -149.711 Base-Backbone interact. energy: 1.343 local terms energy: -165.853683 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: -126.000 (S_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: 492 Temperature: 1.350000 Total energy: -681.101146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.101146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.101146 (E_RNA) where: Base-Base interactions energy: -394.542 where: short stacking energy: -148.083 Base-Backbone interact. energy: 1.415 local terms energy: -161.973950 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: -126.000 (S_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: 493 Temperature: 0.900000 Total energy: -710.015719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.015719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.015719 (E_RNA) where: Base-Base interactions energy: -419.555 where: short stacking energy: -156.986 Base-Backbone interact. energy: 1.490 local terms energy: -165.949980 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -699.816586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.816586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.616586 (E_RNA) where: Base-Base interactions energy: -407.052 where: short stacking energy: -155.623 Base-Backbone interact. energy: 1.018 local terms energy: -169.582495 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -699.437247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.437247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.437247 (E_RNA) where: Base-Base interactions energy: -407.529 where: short stacking energy: -157.342 Base-Backbone interact. energy: 1.438 local terms energy: -167.346789 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: -126.000 (S_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: 493 Temperature: 1.050000 Total energy: -684.006371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.006371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.006371 (E_RNA) where: Base-Base interactions energy: -392.861 where: short stacking energy: -149.941 Base-Backbone interact. energy: 1.401 local terms energy: -166.546829 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: -126.000 (S_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: 493 Temperature: 1.100000 Total energy: -689.212679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.212679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.212679 (E_RNA) where: Base-Base interactions energy: -396.086 where: short stacking energy: -152.608 Base-Backbone interact. energy: 1.358 local terms energy: -168.484302 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -692.881527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.881527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.881527 (E_RNA) where: Base-Base interactions energy: -405.340 where: short stacking energy: -156.743 Base-Backbone interact. energy: 1.419 local terms energy: -162.960677 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: -126.000 (S_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: 493 Temperature: 1.200000 Total energy: -695.985853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.985853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.985853 (E_RNA) where: Base-Base interactions energy: -404.050 where: short stacking energy: -156.231 Base-Backbone interact. energy: 1.414 local terms energy: -167.349963 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -677.625500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.625500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.625500 (E_RNA) where: Base-Base interactions energy: -391.072 where: short stacking energy: -147.173 Base-Backbone interact. energy: 1.868 local terms energy: -162.421536 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -673.602924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.602924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.602924 (E_RNA) where: Base-Base interactions energy: -392.555 where: short stacking energy: -150.984 Base-Backbone interact. energy: 1.383 local terms energy: -156.431085 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: -126.000 (S_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: 493 Temperature: 1.350000 Total energy: -676.775101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.775101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.575101 (E_RNA) where: Base-Base interactions energy: -392.733 where: short stacking energy: -149.798 Base-Backbone interact. energy: 1.541 local terms energy: -161.383396 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/Theta5_modeRNA_sim_l-e8c2bf1e_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -699.705610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.705610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.705610 (E_RNA) where: Base-Base interactions energy: -406.479 where: short stacking energy: -153.508 Base-Backbone interact. energy: 1.458 local terms energy: -168.684593 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: -126.000 (S_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: 494 Temperature: 0.950000 Total energy: -701.253720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.253720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.253720 (E_RNA) where: Base-Base interactions energy: -407.610 where: short stacking energy: -157.459 Base-Backbone interact. energy: 1.389 local terms energy: -169.031861 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: -126.000 (S_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: 494 Temperature: 1.000000 Total energy: -708.574911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.574911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.574911 (E_RNA) where: Base-Base interactions energy: -423.449 where: short stacking energy: -156.092 Base-Backbone interact. energy: 2.032 local terms energy: -161.158390 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: -126.000 (S_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: 494 Temperature: 1.050000 Total energy: -694.153037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.153037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.153037 (E_RNA) where: Base-Base interactions energy: -405.901 where: short stacking energy: -158.341 Base-Backbone interact. energy: 1.564 local terms energy: -163.816152 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -688.198701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.198701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.198701 (E_RNA) where: Base-Base interactions energy: -400.945 where: short stacking energy: -152.526 Base-Backbone interact. energy: 0.472 local terms energy: -161.726170 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -700.692918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.692918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.692918 (E_RNA) where: Base-Base interactions energy: -404.191 where: short stacking energy: -161.242 Base-Backbone interact. energy: 1.451 local terms energy: -171.953147 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: -126.000 (S_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: 494 Temperature: 1.200000 Total energy: -694.512670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.512670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.512670 (E_RNA) where: Base-Base interactions energy: -401.430 where: short stacking energy: -152.924 Base-Backbone interact. energy: 1.418 local terms energy: -168.501072 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -687.920784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.920784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.920784 (E_RNA) where: Base-Base interactions energy: -397.544 where: short stacking energy: -153.866 Base-Backbone interact. energy: 1.470 local terms energy: -165.846604 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -10.979 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: -126.000 (S_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: 494 Temperature: 1.300000 Total energy: -688.393503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.393503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.393503 (E_RNA) where: Base-Base interactions energy: -395.044 where: short stacking energy: -154.577 Base-Backbone interact. energy: 1.407 local terms energy: -168.756876 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -688.394086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.394086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.394086 (E_RNA) where: Base-Base interactions energy: -398.398 where: short stacking energy: -154.023 Base-Backbone interact. energy: 1.519 local terms energy: -165.515191 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -695.894849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.894849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.894849 (E_RNA) where: Base-Base interactions energy: -403.982 where: short stacking energy: -154.917 Base-Backbone interact. energy: 1.332 local terms energy: -167.245126 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: -126.000 (S_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: 495 Temperature: 0.950000 Total energy: -702.366222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.366222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.366222 (E_RNA) where: Base-Base interactions energy: -410.424 where: short stacking energy: -149.963 Base-Backbone interact. energy: -0.245 local terms energy: -165.696387 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: -126.000 (S_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: 495 Temperature: 1.000000 Total energy: -699.797709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.797709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.797709 (E_RNA) where: Base-Base interactions energy: -404.055 where: short stacking energy: -157.687 Base-Backbone interact. energy: 1.785 local terms energy: -171.527415 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -696.527319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.527319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.527319 (E_RNA) where: Base-Base interactions energy: -405.840 where: short stacking energy: -157.841 Base-Backbone interact. energy: 2.582 local terms energy: -167.269726 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: -126.000 (S_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: 495 Temperature: 1.100000 Total energy: -689.807586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.807586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.807586 (E_RNA) where: Base-Base interactions energy: -407.132 where: short stacking energy: -152.587 Base-Backbone interact. energy: 1.433 local terms energy: -158.108182 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: -126.000 (S_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: 495 Temperature: 1.150000 Total energy: -700.233843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.233843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.233843 (E_RNA) where: Base-Base interactions energy: -412.256 where: short stacking energy: -156.390 Base-Backbone interact. energy: 1.653 local terms energy: -163.631102 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -9.789 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -682.700519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.700519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.700519 (E_RNA) where: Base-Base interactions energy: -391.761 where: short stacking energy: -143.887 Base-Backbone interact. energy: 1.326 local terms energy: -166.265349 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -685.020164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.020164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.020164 (E_RNA) where: Base-Base interactions energy: -394.535 where: short stacking energy: -152.740 Base-Backbone interact. energy: 2.632 local terms energy: -167.117050 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: -126.000 (S_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: 495 Temperature: 1.300000 Total energy: -682.658323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.658323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.658323 (E_RNA) where: Base-Base interactions energy: -394.803 where: short stacking energy: -147.936 Base-Backbone interact. energy: 1.326 local terms energy: -163.181403 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -686.972352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.972352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.972352 (E_RNA) where: Base-Base interactions energy: -395.653 where: short stacking energy: -150.961 Base-Backbone interact. energy: 0.823 local terms energy: -166.142292 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -698.525004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.525004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.525004 (E_RNA) where: Base-Base interactions energy: -412.621 where: short stacking energy: -151.144 Base-Backbone interact. energy: 1.499 local terms energy: -161.402899 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -11.854 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -690.684041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.684041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.684041 (E_RNA) where: Base-Base interactions energy: -400.813 where: short stacking energy: -153.116 Base-Backbone interact. energy: 1.836 local terms energy: -165.707015 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -697.075321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.075321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.075321 (E_RNA) where: Base-Base interactions energy: -405.715 where: short stacking energy: -156.820 Base-Backbone interact. energy: 1.443 local terms energy: -166.803120 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: -126.000 (S_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: 496 Temperature: 1.050000 Total energy: -694.310119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.310119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.310119 (E_RNA) where: Base-Base interactions energy: -402.090 where: short stacking energy: -153.525 Base-Backbone interact. energy: 0.838 local terms energy: -167.058838 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -697.511537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.511537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.511537 (E_RNA) where: Base-Base interactions energy: -407.033 where: short stacking energy: -150.098 Base-Backbone interact. energy: 2.350 local terms energy: -166.828814 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -682.817120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.817120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.817120 (E_RNA) where: Base-Base interactions energy: -397.009 where: short stacking energy: -151.301 Base-Backbone interact. energy: 1.573 local terms energy: -161.381973 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -694.106316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.106316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.106316 (E_RNA) where: Base-Base interactions energy: -399.569 where: short stacking energy: -149.814 Base-Backbone interact. energy: 0.739 local terms energy: -169.276363 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -681.327852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.327852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.127852 (E_RNA) where: Base-Base interactions energy: -393.199 where: short stacking energy: -151.167 Base-Backbone interact. energy: 1.199 local terms energy: -165.127738 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -673.001215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.001215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.001215 (E_RNA) where: Base-Base interactions energy: -385.459 where: short stacking energy: -142.414 Base-Backbone interact. energy: 1.317 local terms energy: -162.859452 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: -126.000 (S_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: 496 Temperature: 1.350000 Total energy: -679.975239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.975239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.975239 (E_RNA) where: Base-Base interactions energy: -391.075 where: short stacking energy: -150.514 Base-Backbone interact. energy: 1.368 local terms energy: -164.268601 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -704.152014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.152014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.152014 (E_RNA) where: Base-Base interactions energy: -414.271 where: short stacking energy: -153.457 Base-Backbone interact. energy: 1.434 local terms energy: -165.314357 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -698.810239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.810239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.810239 (E_RNA) where: Base-Base interactions energy: -405.814 where: short stacking energy: -157.080 Base-Backbone interact. energy: 1.445 local terms energy: -168.441190 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -693.157648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.157648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.157648 (E_RNA) where: Base-Base interactions energy: -400.859 where: short stacking energy: -158.576 Base-Backbone interact. energy: 1.425 local terms energy: -167.724623 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: -126.000 (S_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: 497 Temperature: 1.050000 Total energy: -701.517841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.517841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.517841 (E_RNA) where: Base-Base interactions energy: -410.975 where: short stacking energy: -156.015 Base-Backbone interact. energy: 1.423 local terms energy: -165.965616 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: -126.000 (S_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: 497 Temperature: 1.100000 Total energy: -684.117347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.117347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.117347 (E_RNA) where: Base-Base interactions energy: -392.492 where: short stacking energy: -148.334 Base-Backbone interact. energy: 1.415 local terms energy: -167.039996 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -685.095981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.095981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.095981 (E_RNA) where: Base-Base interactions energy: -393.523 where: short stacking energy: -153.809 Base-Backbone interact. energy: 1.459 local terms energy: -167.032838 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -44.299 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -683.433728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.433728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.433728 (E_RNA) where: Base-Base interactions energy: -395.701 where: short stacking energy: -151.715 Base-Backbone interact. energy: 1.382 local terms energy: -163.114667 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -11.926 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -678.194618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.194618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.194618 (E_RNA) where: Base-Base interactions energy: -395.297 where: short stacking energy: -149.627 Base-Backbone interact. energy: 1.456 local terms energy: -158.353465 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -683.122042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.122042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.122042 (E_RNA) where: Base-Base interactions energy: -393.858 where: short stacking energy: -149.564 Base-Backbone interact. energy: 1.411 local terms energy: -164.675158 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: -126.000 (S_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: 497 Temperature: 1.350000 Total energy: -681.115942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.115942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.115942 (E_RNA) where: Base-Base interactions energy: -394.195 where: short stacking energy: -151.587 Base-Backbone interact. energy: 1.469 local terms energy: -162.389734 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -706.273726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.273726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.273726 (E_RNA) where: Base-Base interactions energy: -418.240 where: short stacking energy: -154.946 Base-Backbone interact. energy: 1.433 local terms energy: -163.466456 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -694.758749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.758749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.758749 (E_RNA) where: Base-Base interactions energy: -402.923 where: short stacking energy: -151.065 Base-Backbone interact. energy: 0.602 local terms energy: -166.437499 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -701.938793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.938793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.938793 (E_RNA) where: Base-Base interactions energy: -409.815 where: short stacking energy: -157.425 Base-Backbone interact. energy: 3.096 local terms energy: -169.220091 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -692.814497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.814497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.814497 (E_RNA) where: Base-Base interactions energy: -404.275 where: short stacking energy: -151.682 Base-Backbone interact. energy: 1.362 local terms energy: -163.900849 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: -126.000 (S_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: -694.917392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.917392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.917392 (E_RNA) where: Base-Base interactions energy: -404.735 where: short stacking energy: -149.224 Base-Backbone interact. energy: 1.268 local terms energy: -165.449813 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: -126.000 (S_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: 498 Temperature: 1.150000 Total energy: -688.075116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.075116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.075116 (E_RNA) where: Base-Base interactions energy: -401.820 where: short stacking energy: -151.395 Base-Backbone interact. energy: 1.412 local terms energy: -161.667124 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -683.723130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.723130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.723130 (E_RNA) where: Base-Base interactions energy: -395.090 where: short stacking energy: -149.141 Base-Backbone interact. energy: 1.439 local terms energy: -164.072497 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -686.802831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.802831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.802831 (E_RNA) where: Base-Base interactions energy: -403.056 where: short stacking energy: -152.188 Base-Backbone interact. energy: 1.421 local terms energy: -159.168639 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -10.046 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -685.462492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.462492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.462492 (E_RNA) where: Base-Base interactions energy: -397.718 where: short stacking energy: -146.034 Base-Backbone interact. energy: 1.259 local terms energy: -163.003640 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: -126.000 (S_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: 498 Temperature: 1.350000 Total energy: -690.881205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.881205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.881205 (E_RNA) where: Base-Base interactions energy: -399.429 where: short stacking energy: -151.328 Base-Backbone interact. energy: 1.575 local terms energy: -167.027303 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -704.806256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.806256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.806256 (E_RNA) where: Base-Base interactions energy: -411.497 where: short stacking energy: -151.859 Base-Backbone interact. energy: 0.134 local terms energy: -167.443795 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -706.233979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.233979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.233979 (E_RNA) where: Base-Base interactions energy: -408.358 where: short stacking energy: -160.895 Base-Backbone interact. energy: 1.294 local terms energy: -173.169938 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -696.272471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.272471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.272471 (E_RNA) where: Base-Base interactions energy: -406.753 where: short stacking energy: -149.016 Base-Backbone interact. energy: 1.416 local terms energy: -164.935010 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: -126.000 (S_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: 499 Temperature: 1.050000 Total energy: -682.684814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.684814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.684814 (E_RNA) where: Base-Base interactions energy: -397.861 where: short stacking energy: -151.268 Base-Backbone interact. energy: 1.472 local terms energy: -160.295627 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -695.722115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.722115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.522115 (E_RNA) where: Base-Base interactions energy: -408.406 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.009 local terms energy: -163.106861 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -10.936 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -698.508349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.508349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.508349 (E_RNA) where: Base-Base interactions energy: -405.453 where: short stacking energy: -149.675 Base-Backbone interact. energy: 0.764 local terms energy: -167.819465 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -680.769336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.769336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.769336 (E_RNA) where: Base-Base interactions energy: -397.436 where: short stacking energy: -151.144 Base-Backbone interact. energy: 2.480 local terms energy: -159.812760 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -692.475021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.475021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.475021 (E_RNA) where: Base-Base interactions energy: -400.311 where: short stacking energy: -153.301 Base-Backbone interact. energy: 0.533 local terms energy: -166.696614 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -677.060107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.060107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.060107 (E_RNA) where: Base-Base interactions energy: -388.512 where: short stacking energy: -145.458 Base-Backbone interact. energy: 1.456 local terms energy: -164.004146 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: -126.000 (S_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: 499 Temperature: 1.350000 Total energy: -675.040413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.040413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.040413 (E_RNA) where: Base-Base interactions energy: -392.263 where: short stacking energy: -150.038 Base-Backbone interact. energy: 1.388 local terms energy: -158.165544 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE